| Year |
Citation |
Score |
| 2023 |
Yao W, Li Y, Ma D, Hou X, Wang H, Tang X, Cheng D, Zhang H, Du C, Pan H, Li C, Lin H, Sun M, Ding Q, Wang Y, ... Gao J, et al. Evolution of SARS-CoV-2 Spikes shapes their binding affinities to animal ACE2 orthologs. Microbiology Spectrum. e0267623. PMID 37943512 DOI: 10.1128/spectrum.02676-23 |
0.354 |
|
| 2023 |
Olivieri C, Wang Y, Walker C, Subrahmanian MV, Ha KN, Bernlohr DA, Gao J, Camilloni C, Vendruscolo M, Taylor SS, Veglia G. The αC-β4 loop controls the allosteric cooperativity between nucleotide and substrate in the catalytic subunit of protein kinase A. Biorxiv : the Preprint Server For Biology. PMID 37745542 DOI: 10.1101/2023.09.12.557419 |
0.562 |
|
| 2023 |
Ruan M, Li H, Zhang Y, Zhao R, Zhang J, Wang Y, Gao J, Wang Z, Wang Y, Sun D, Ding W, Weng Y. Cryo-EM structures of LHCII in photo-active and photo-protecting states reveal allosteric regulation of light harvesting and excess energy dissipation. Nature Plants. PMID 37653340 DOI: 10.1038/s41477-023-01500-2 |
0.472 |
|
| 2023 |
Hettich CP, Zhang X, Kemper D, Zhao R, Zhou S, Lu Y, Gao J, Zhang J, Liu M. Multistate Energy Decomposition Analysis of Molecular Excited States. Jacs Au. 3: 1800-1819. PMID 37502166 DOI: 10.1021/jacsau.3c00186 |
0.451 |
|
| 2023 |
Ju M, Chen Z, Zhu H, Cai R, Lin Z, Chen Y, Wang Y, Gao J, Long X, Yang S. Fe(III) Docking-Activated Sites in Layered Birnessite for Efficient Water Oxidation. Journal of the American Chemical Society. 145: 11215-11226. PMID 37173623 DOI: 10.1021/jacs.3c01181 |
0.407 |
|
| 2023 |
Zhang J, Tang Z, Zhang X, Zhu H, Zhao R, Lu Y, Gao J. Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States. Journal of Chemical Theory and Computation. PMID 36917687 DOI: 10.1021/acs.jctc.2c01317 |
0.46 |
|
| 2022 |
Major DT, Gupta PK, Gao J. Origin of Catalysis by Nitroalkane Oxidase. The Journal of Physical Chemistry. B. 127: 151-162. PMID 36580021 DOI: 10.1021/acs.jpcb.2c07357 |
0.648 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Gao J, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.406 |
|
| 2022 |
Hou X, Gao J, Wang Y. Epistatic Variations in the Omicron Receptor Binding Domain Can Enhance Host Recognition: An Assessment and Prediction. The Journal of Physical Chemistry Letters. 13: 8808-8815. PMID 36106917 DOI: 10.1021/acs.jpclett.2c02209 |
0.427 |
|
| 2022 |
Gao J, Rossky PJ. The Age of Direct Chemical Dynamics. Accounts of Chemical Research. 55: 471-472. PMID 35164506 DOI: 10.1021/acs.accounts.2c00021 |
0.438 |
|
| 2022 |
Chen X, Liu M, Gao J. CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive Systems. Journal of Chemical Theory and Computation. PMID 35129348 DOI: 10.1021/acs.jctc.1c01032 |
0.324 |
|
| 2021 |
Zhou S, Wang Y, Gao J. Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. Jacs Au. 1: 233-244. PMID 34467287 DOI: 10.1021/jacsau.0c00110 |
0.522 |
|
| 2021 |
Zhao R, Grofe A, Wang Z, Bao P, Chen X, Liu W, Gao J. Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. The Journal of Physical Chemistry Letters. 7409-7417. PMID 34328742 DOI: 10.1021/acs.jpclett.1c02039 |
0.594 |
|
| 2021 |
Walker C, Wang Y, Olivieri C, V S M, Gao J, Bernlohr DA, Calebiro D, Taylor SS, Veglia G. Is disrupted nucleotide-substrate cooperativity a common trait for Cushing's syndrome driving mutations of protein kinase A? Journal of Molecular Biology. 167123. PMID 34224748 DOI: 10.1016/j.jmb.2021.167123 |
0.516 |
|
| 2021 |
Wang Y, Veglia G, Zhong D, Gao J. Activation mechanism of cryptochrome through an allosteric switch. Science Advances. 7. PMID 34144991 DOI: 10.1126/sciadv.abg3815 |
0.564 |
|
| 2020 |
Zhou S, Nguyen BT, Richard JP, Kluger R, Gao J. Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO Capture in Dimethylformamide and in Water. Journal of the American Chemical Society. PMID 33375792 DOI: 10.1021/jacs.0c12414 |
0.326 |
|
| 2020 |
Bao P, Hettich CP, Shi Q, Gao J. Block-Localized Excitation for Excimer Complex and Diabatic Coupling. Journal of Chemical Theory and Computation. PMID 33370101 DOI: 10.1021/acs.jctc.0c01015 |
0.614 |
|
| 2020 |
Grofe A, Zhao R, Wildman A, Stetina TF, Li X, Bao P, Gao J. Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. Journal of Chemical Theory and Computation. PMID 33356213 DOI: 10.1021/acs.jctc.0c01049 |
0.626 |
|
| 2020 |
Li H, Wang Y, Ye M, Li S, Li D, Ren H, Wang M, Du L, Li H, Veglia G, Gao J, Weng Y. Dynamical and allosteric regulation of photoprotection in light harvesting complex II. Science China. Chemistry. 63: 1121-1133. PMID 33163014 DOI: 10.1007/S11426-020-9771-2 |
0.522 |
|
| 2020 |
Tang J, Wang Y, Zhou H, Ye Y, Talukdar M, Fu Z, Liu Z, Li J, Neculai D, Gao J, Huang H. Sunitinib inhibits RNase L by destabilizing its active dimer conformation. The Biochemical Journal. PMID 32830849 DOI: 10.1042/BCJ20200260 |
0.37 |
|
| 2020 |
Fu Z, Yang L, Sun D, Qu Z, Zhao Y, Gao J, Wang Y. Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450. Dalton Transactions (Cambridge, England : 2003). PMID 32729882 DOI: 10.1039/C9Dt03056E |
0.342 |
|
| 2020 |
Yang D, Zhu W, Wang Y, Tan F, Ma Z, Gao J, Lin X. Selection of mutant µplasmin for amyloid-β cleavage in vivo. Scientific Reports. 10: 12117. PMID 32694536 DOI: 10.1038/S41598-020-69079-8 |
0.423 |
|
| 2020 |
Wang Y, Liu M, Gao J. Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions. Proceedings of the National Academy of Sciences of the United States of America. PMID 32503918 DOI: 10.1073/Pnas.2008209117 |
0.503 |
|
| 2020 |
Chen X, Qu Z, Suo B, Gao J. A self-consistent coulomb bath model using density fitting. Journal of Computational Chemistry. PMID 32369627 DOI: 10.1002/Jcc.26211 |
0.384 |
|
| 2020 |
Wang H, Huang N, Dangerfield T, Johnson KA, Gao J, Elber R. Exploring the Reaction Mechanism of HIV RT with a Nucleotide Substrate. The Journal of Physical Chemistry. B. PMID 32364738 DOI: 10.1021/Acs.Jpcb.0C02632 |
0.599 |
|
| 2020 |
Olivieri C, Wang Y, Li GC, Subrahmanian MV, Kim J, Stultz BR, Neibergall M, Porcelli F, Muretta JM, T Thomas DD, Gao J, Blumenthal DK, Taylor SS, Veglia G. Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A. Elife. 9. PMID 32338601 DOI: 10.7554/Elife.55607 |
0.458 |
|
| 2020 |
Chen X, Gao J. Fragment Exchange Potential for Realizing Pauli Deformation of Inter-Fragment Interactions. The Journal of Physical Chemistry Letters. PMID 32308000 DOI: 10.1021/Acs.Jpclett.0C00933 |
0.426 |
|
| 2020 |
Yang L, Grofe A, Reimers JR, Gao J. Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation. Data in Brief. 28: 104984. PMID 31909104 DOI: 10.1016/J.Dib.2019.104984 |
0.308 |
|
| 2020 |
Olivieri C, Wang Y, Li GC, S MV, Kim J, Stultz BR, Neibergall M, Porcelli F, Muretta JM, Thomas DD, Gao J, Blumenthal DK, Taylor SS, Veglia G. Author response: Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A Elife. DOI: 10.7554/Elife.55607.Sa2 |
0.422 |
|
| 2019 |
Walker C, Wang Y, Olivieri C, Karamafrooz A, Casby J, Bathon K, Calebiro D, Gao J, Bernlohr DA, Taylor SS, Veglia G. Cushing's syndrome driver mutation disrupts protein kinase A allosteric network, altering both regulation and substrate specificity. Science Advances. 5: eaaw9298. PMID 31489371 DOI: 10.1126/Sciadv.Aaw9298 |
0.464 |
|
| 2019 |
Yin H, Li H, Grofe A, Gao J. Active-Site Heterogeneity of Lactate Dehydrogenase Acs Catalysis. 9: 4236-4246. DOI: 10.1021/Acscatal.9B00821 |
0.322 |
|
| 2019 |
Yang L, Grofe A, Reimers J, Gao J. Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation Chemical Physics Letters. 736: 136803. DOI: 10.1016/J.Cplett.2019.136803 |
0.334 |
|
| 2018 |
Yang L, Wang F, Gao J, Wang Y. What factors tune the chemical equilibrium between metal-iodosylarene oxidants and high-valent metal-oxo ones? Physical Chemistry Chemical Physics : Pccp. PMID 30566123 DOI: 10.1039/C8Cp06117C |
0.311 |
|
| 2018 |
Liu M, Youmans KN, Gao J. Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution. Molecules (Basel, Switzerland). 23. PMID 30326599 DOI: 10.3390/Molecules23102644 |
0.437 |
|
| 2018 |
Liu M, Chen X, Grofe A, Gao J. Diabatic States At Construction (DAC) Through Generalized Singular Value Decomposition. The Journal of Physical Chemistry Letters. PMID 30277783 DOI: 10.1021/Acs.Jpclett.8B02472 |
0.413 |
|
| 2018 |
Yang L, Chen X, Qu Z, Gao J. Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of -Dealkylation of -Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant Fe(O)(N4Py)(ClO). Frontiers in Chemistry. 6: 406. PMID 30250841 DOI: 10.3389/Fchem.2018.00406 |
0.355 |
|
| 2018 |
Dixit M, Weitman M, Gao J, Major DT. Comment on "Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity". Acs Catalysis. 8: 1371-1375. PMID 29805842 DOI: 10.1021/Acscatal.7B02823 |
0.743 |
|
| 2018 |
Tomasini MD, Wang Y, Karamafrooz A, Li G, Beuming T, Gao J, Taylor SS, Veglia G, Simon SM. Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma. Scientific Reports. 8: 720. PMID 29335433 DOI: 10.1038/S41598-017-18956-W |
0.48 |
|
| 2018 |
Guo X, Qu Z, Gao J. The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study Chemical Physics Letters. 691: 91-97. DOI: 10.1016/J.Cplett.2017.10.061 |
0.348 |
|
| 2018 |
Wang Y, Kim J, Olivieri C, Gao J, Veglia G. Inactivation Mechanism of Protein Kinase a Revealed by Markov Model Biophysical Journal. 114: 190a. DOI: 10.1016/J.Bpj.2017.11.1062 |
0.45 |
|
| 2017 |
Dixit M, Weitman M, Gao J, Major DT. Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. Acs Catalysis. 7: 812-818. PMID 29399379 DOI: 10.1021/Acscatal.6B02584 |
0.782 |
|
| 2017 |
Olson CM, Grofe A, Huber CJ, Spector IC, Gao J, Massari AM. Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes. The Journal of Chemical Physics. 147: 124302. PMID 28964044 DOI: 10.1063/1.5003908 |
0.33 |
|
| 2017 |
Grofe A, Chen X, Liu W, Gao J. Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 28914545 DOI: 10.1021/Acs.Jpclett.7B02202 |
0.327 |
|
| 2017 |
Grofe A, Qu Z, Truhlar DG, Li H, Gao J. Diabatic-At-Construction (DAC) Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. Journal of Chemical Theory and Computation. PMID 28135420 DOI: 10.1021/Acs.Jctc.6B01176 |
0.431 |
|
| 2017 |
Cote JM, Ramirez-Mondragon CA, Siegel ZS, Czyzyk DJ, Gao J, Sham YY, Mukerji I, Taylor EA. The Stories Tryptophans Tell: Exploring Protein Dynamics of Heptosyltransferase I from Escherichia coli. Biochemistry. PMID 28098447 DOI: 10.1021/Acs.Biochem.6B00850 |
0.322 |
|
| 2017 |
Xue RJ, Grofe A, Yin H, Qu Z, Gao J, Li H. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules. Journal of Chemical Theory and Computation. 13: 191-201. PMID 28068771 DOI: 10.1021/Acs.Jctc.6B00733 |
0.388 |
|
| 2017 |
Wang Y, Camilloni C, Kim J, Vendruscolo M, Gao J, Veglia G. Characterization of Protein Kinase a Free Energy Landscape by NMR-Restrained Metadynamics Biophysical Journal. 112: 50a. DOI: 10.1016/J.Bpj.2016.11.310 |
0.645 |
|
| 2016 |
Gao J, Grofe A, Ren H, Bao P. Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. The Journal of Physical Chemistry Letters. 7: 5143-5149. PMID 27973892 DOI: 10.1021/Acs.Jpclett.6B02455 |
0.632 |
|
| 2016 |
Lewis AK, Dunleavy KM, Senkow TL, Her C, Horn BT, Jersett MA, Mahling R, McCarthy MR, Perell GT, Valley CC, Karim CB, Gao J, Pomerantz WC, Thomas DD, Cembran A, et al. Oxidation increases the strength of the methionine-aromatic interaction. Nature Chemical Biology. PMID 27547920 DOI: 10.1038/Nchembio.2159 |
0.354 |
|
| 2016 |
Gao J. Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory. Methods in Enzymology. 577: 359-88. PMID 27498645 DOI: 10.1016/Bs.Mie.2016.05.057 |
0.452 |
|
| 2016 |
Ren H, Provorse MR, Bao P, Qu Z, Gao J. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. The Journal of Physical Chemistry Letters. PMID 27248004 DOI: 10.1021/Acs.Jpclett.6B00915 |
0.637 |
|
| 2016 |
Wang Y, Cembran A, Gao J, Veglia G, Taylor SS, Simon SM. Molecular Dynamics Simulation and Markov State Model Reveal Irregular Metastable Conformation and Allostery In DNAJB-PKAc Biophysical Journal. 110: 51a-52a. DOI: 10.1016/J.Bpj.2015.11.343 |
0.514 |
|
| 2015 |
Sun W, Ren H, Tao Y, Xiao D, Qin X, Deng L, Shao M, Gao J, Chen X. Two Aromatic Rings Coupled a Sulfur-Containing Group to Favor Protein Electron Transfer by Instantaneous Formations of π∴S:π↔π:S∴π or π∴π:S↔π:π∴S Five-Electron Bindings. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 119: 9149-9158. PMID 26120374 DOI: 10.1021/Acs.Jpcc.5B01740 |
0.326 |
|
| 2015 |
Sun W, Shao M, Ren H, Xiao D, Qin X, Deng L, Chen X, Gao J. A New Type of Electron Relay Station in Proteins: Three-Piece S:Π∴S↔S∴Π:S Resonance Structure. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 119: 6998-7005. PMID 26113884 DOI: 10.1021/Jp512628X |
0.307 |
|
| 2015 |
Wang Y, Gao J. Projected hybrid orbitals: a general QM/MM method. The Journal of Physical Chemistry. B. 119: 1213-24. PMID 25317748 DOI: 10.1021/Jp507983U |
0.461 |
|
| 2015 |
Qu Z, Gao J. Multistate density function theory and the construction of diabatic and adiabatic potential energy surfaces Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities. 36: 2236-2240. DOI: 10.7503/Cjcu20150629 |
0.427 |
|
| 2015 |
Kim J, Masterson LR, Cembran A, Verardi R, Shi L, Gao J, Veglia G. Dysfunctional Conformational Dynamics of Protein Kinase a from R14 Deletion of Phospholamban Biophysical Journal. 108: 529a. DOI: 10.1016/J.Bpj.2014.11.2901 |
0.324 |
|
| 2014 |
Liu M, Wang Y, Chen Y, Field MJ, Gao J. QM/MM through the 1990s: The First Twenty Years of Method Development and Applications. Israel Journal of Chemistry. 54: 1250-1263. PMID 29386687 DOI: 10.1002/Ijch.201400036 |
0.663 |
|
| 2014 |
Govender K, Gao J, Naidoo KJ. AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems. Journal of Chemical Theory and Computation. 10: 4694-4707. PMID 26120288 DOI: 10.1021/Ct500372S |
0.375 |
|
| 2014 |
Desai BJ, Goto Y, Cembran A, Fedorov AA, Almo SC, Gao J, Suga H, Gerlt JA. Investigating the role of a backbone to substrate hydrogen bond in OMP decarboxylase using a site-specific amide to ester substitution. Proceedings of the National Academy of Sciences of the United States of America. 111: 15066-71. PMID 25275007 DOI: 10.1073/Pnas.1411772111 |
0.391 |
|
| 2014 |
Gao J, Zhang JZ, Houk KN. Beyond QM/MM: fragment quantum mechanical methods. Accounts of Chemical Research. 47: 2711. PMID 25223725 DOI: 10.1021/Ar500293U |
0.323 |
|
| 2014 |
Gao J, Truhlar DG, Wang Y, Mazack MJ, Löffler P, Provorse MR, Rehak P. Explicit polarization: a quantum mechanical framework for developing next generation force fields. Accounts of Chemical Research. 47: 2837-45. PMID 25098651 DOI: 10.1021/Ar5002186 |
0.807 |
|
| 2014 |
Mazack MJ, Gao J. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization. The Journal of Chemical Physics. 140: 204501. PMID 24880295 DOI: 10.1063/1.4875922 |
0.807 |
|
| 2014 |
Cembran A, Kim J, Gao J, Veglia G. NMR mapping of protein conformational landscapes using coordinated behavior of chemical shifts upon ligand binding. Physical Chemistry Chemical Physics : Pccp. 16: 6508-18. PMID 24604024 DOI: 10.1039/C4Cp00110A |
0.336 |
|
| 2013 |
Han J, Mazack MJ, Zhang P, Truhlar DG, Gao J. Quantum mechanical force field for water with explicit electronic polarization. The Journal of Chemical Physics. 139: 054503. PMID 23927266 DOI: 10.1063/1.4816280 |
0.806 |
|
| 2013 |
Yu T, Higashi M, Cembran A, Gao J, Truhlar DG. Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase. The Journal of Physical Chemistry. B. 117: 8422-9. PMID 23725223 DOI: 10.1021/Jp404292T |
0.572 |
|
| 2013 |
Isegawa M, Fiedler L, Leverentz HR, Wang Y, Nachimuthu S, Gao J, Truhlar DG. Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry. Journal of Chemical Theory and Computation. 9: 33-45. PMID 23704835 DOI: 10.1021/Ct300509D |
0.81 |
|
| 2013 |
Chan WL, Berkelbach TC, Provorse MR, Monahan NR, Tritsch JR, Hybertsen MS, Reichman DR, Gao J, Zhu XY. The quantum coherent mechanism for singlet fission: experiment and theory. Accounts of Chemical Research. 46: 1321-9. PMID 23581494 DOI: 10.1021/Ar300286S |
0.378 |
|
| 2013 |
Fan Y, Cembran A, Ma S, Gao J. Connecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductase. Biochemistry. 52: 2036-49. PMID 23297871 DOI: 10.1021/Bi301559Q |
0.534 |
|
| 2012 |
Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J. Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method. Journal of Chemical Theory and Computation. 8: 2983. PMID 26592135 DOI: 10.1021/Ct3005134 |
0.444 |
|
| 2012 |
Gao J. Computation of kinetic isotope effects for enzymatic reactions. Science China. Chemistry. 54: 1841-1850. PMID 23976893 DOI: 10.1007/S11426-011-4433-5 |
0.469 |
|
| 2012 |
Nachimuthu S, Gao J, Truhlar DG. A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries. Chemical Physics. 400: 8-12. PMID 23230346 DOI: 10.1016/J.Chemphys.2012.01.014 |
0.508 |
|
| 2012 |
Cembran A, Provorse MR, Wang C, Wu W, Gao J. The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2). Journal of Chemical Theory and Computation. 8: 4347-4358. PMID 23226989 DOI: 10.1021/Ct3004595 |
0.417 |
|
| 2012 |
Cembran A, Masterson LR, McClendon CL, Taylor SS, Gao J, Veglia G. Conformational equilibrium of N-myristoylated cAMP-dependent protein kinase A by molecular dynamics simulations. Biochemistry. 51: 10186-96. PMID 23205665 DOI: 10.1021/Bi301279F |
0.342 |
|
| 2012 |
Valley CC, Cembran A, Perlmutter JD, Lewis AK, Labello NP, Gao J, Sachs JN. The methionine-aromatic motif plays a unique role in stabilizing protein structure. The Journal of Biological Chemistry. 287: 34979-91. PMID 22859300 DOI: 10.1074/Jbc.M112.374504 |
0.347 |
|
| 2012 |
Han J, Truhlar DG, Gao J. Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional. Theoretical Chemistry Accounts. 131: 1161. PMID 22707915 DOI: 10.1007/S00214-012-1161-7 |
0.625 |
|
| 2012 |
Zhang P, Truhlar DG, Gao J. Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions. Physical Chemistry Chemical Physics : Pccp. 14: 7821-9. PMID 22552612 DOI: 10.1039/C2Cp23758J |
0.486 |
|
| 2012 |
Wang Y, Sosa CP, Cembran A, Truhlar DG, Gao J. Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments. The Journal of Physical Chemistry. B. 116: 6781-8. PMID 22428657 DOI: 10.1021/Jp212399G |
0.599 |
|
| 2012 |
Gao J, Wang Y. Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method. The Journal of Chemical Physics. 136: 071101. PMID 22360228 DOI: 10.1063/1.3688232 |
0.564 |
|
| 2012 |
Gao J. Quantum mechanical methods for enzyme modeling: Accurate computation of kinetic isotope effects Comprehensive Biophysics. 9: 149-161. DOI: 10.1016/B978-0-12-374920-8.00912-7 |
0.375 |
|
| 2011 |
Leverentz HR, Gao J, Truhlar DG. Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential. Theoretical Chemistry Accounts. 129: 3-13. PMID 23493545 DOI: 10.1007/S00214-011-0889-9 |
0.449 |
|
| 2011 |
Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J. Polarized Molecular Orbital Model Chemistry. II. The PMO Method. Journal of Chemical Theory and Computation. 7: 857-867. PMID 23378824 DOI: 10.1021/Ct100638G |
0.463 |
|
| 2011 |
Fiedler L, Gao J, Truhlar DG. Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations. Journal of Chemical Theory and Computation. 7: 852-856. PMID 23236264 DOI: 10.1021/Ct1006373 |
0.48 |
|
| 2011 |
Isegawa M, Gao J, Truhlar DG. Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory. The Journal of Chemical Physics. 135: 084107. PMID 21895159 DOI: 10.1063/1.3624890 |
0.77 |
|
| 2011 |
Perlmutter JD, Drasler WJ, Xie W, Gao J, Popot JL, Sachs JN. All-atom and coarse-grained molecular dynamics simulations of a membrane protein stabilizing polymer. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 10523-37. PMID 21806035 DOI: 10.1021/La202103V |
0.329 |
|
| 2011 |
Lin YL, Gao J, Rubinstein A, Major DT. Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5'-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase. Biochimica Et Biophysica Acta. 1814: 1438-46. PMID 21600315 DOI: 10.1016/J.Bbapap.2011.05.002 |
0.664 |
|
| 2011 |
Wong KY, Gao J. Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations. The Febs Journal. 278: 2579-95. PMID 21595828 DOI: 10.1111/J.1742-4658.2011.08187.X |
0.685 |
|
| 2011 |
Zhang P, Bao P, Gao J. Dipole preserving and polarization consistent charges. Journal of Computational Chemistry. 32: 2127-39. PMID 21541954 DOI: 10.1002/Jcc.21795 |
0.656 |
|
| 2011 |
Masterson LR, Shi L, Metcalfe E, Gao J, Taylor SS, Veglia G. Dynamically committed, uncommitted, and quenched states encoded in protein kinase A revealed by NMR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 108: 6969-74. PMID 21471451 DOI: 10.1073/Pnas.1102701108 |
0.347 |
|
| 2011 |
Fleisher AJ, Young JW, Pratt DW, Cembran A, Gao J. Flickering dipoles in the gas phase: structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states. The Journal of Chemical Physics. 134: 114304. PMID 21428616 DOI: 10.1063/1.3562373 |
0.392 |
|
| 2011 |
Mo Y, Bao P, Gao J. Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 6760-75. PMID 21369567 DOI: 10.1039/C0Cp02206C |
0.662 |
|
| 2011 |
Lin YL, Gao J. Kinetic isotope effects of L-Dopa decarboxylase. Journal of the American Chemical Society. 133: 4398-403. PMID 21366322 DOI: 10.1021/Ja108209W |
0.379 |
|
| 2011 |
Rajamani R, Lin YL, Gao J. The opsin shift and mechanism of spectral tuning in rhodopsin. Journal of Computational Chemistry. 32: 854-65. PMID 20941732 DOI: 10.1002/Jcc.21663 |
0.592 |
|
| 2010 |
Gao J, Cembran A, Mo Y. Generalized X-Pol Theory and Charge Delocalization States. Journal of Chemical Theory and Computation. 6: 2402-10. PMID 26613495 DOI: 10.1021/Ct100292G |
0.349 |
|
| 2010 |
Mazack MJ, Cembran A, Gao J. Internal Dynamics of a Coarse-Grained Protein Using Analytical Harmonic Representation. Journal of Chemical Theory and Computation. 6: 3601-3612. PMID 21243085 DOI: 10.1021/Ct100426M |
0.782 |
|
| 2010 |
Cembran A, Bao P, Wang Y, Song L, Truhlar DG, Gao J. On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation. 6: 2469-2476. PMID 20730021 DOI: 10.1021/Ct100268P |
0.706 |
|
| 2010 |
Cembran A, Payaka A, Lin YL, Xie W, Mo Y, Song L, Gao J. A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions. Journal of Chemical Theory and Computation. 6: 2242-2251. PMID 20694172 DOI: 10.1021/Ct1001686 |
0.495 |
|
| 2010 |
Lin YL, Gao J. Internal proton transfer in the external pyridoxal 5'-phosphate Schiff base in dopa decarboxylase. Biochemistry. 49: 84-94. PMID 19938875 DOI: 10.1021/Bi901790E |
0.385 |
|
| 2009 |
Valero R, Song L, Gao J, Truhlar DG. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation. 5: 2191. PMID 26613158 DOI: 10.1021/ct9002459 |
0.315 |
|
| 2009 |
Xie W, Orozco M, Truhlar DG, Gao J. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water. Journal of Chemical Theory and Computation. 5: 459-467. PMID 20490369 DOI: 10.1021/Ct800239Q |
0.516 |
|
| 2009 |
Cembran A, Song L, Mo Y, Gao J. Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. Journal of Chemical Theory and Computation. 5: 2702-2716. PMID 20228960 DOI: 10.1021/Ct9002898 |
0.413 |
|
| 2009 |
Song L, Mo Y, Gao J. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. Journal of Chemical Theory and Computation. 5: 174-185. PMID 20047006 DOI: 10.1021/Ct800421Y |
0.446 |
|
| 2009 |
Valero R, Song L, Gao J, Truhlar DG. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation. 5: 1-22. PMID 20047005 DOI: 10.1021/Ct800318H |
0.564 |
|
| 2009 |
Major DT, Heroux A, Orville AM, Valley MP, Fitzpatrick PF, Gao J. Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction. Proceedings of the National Academy of Sciences of the United States of America. 106: 20734-9. PMID 19926855 DOI: 10.1073/Pnas.0911416106 |
0.65 |
|
| 2009 |
Wong KY, Richard JP, Gao J. Theoretical analysis of kinetic isotope effects on proton transfer reactions between substituted alpha-methoxystyrenes and substituted acetic acids. Journal of the American Chemical Society. 131: 13963-71. PMID 19754046 DOI: 10.1021/Ja905081X |
0.633 |
|
| 2009 |
Song L, Han J, Lin YL, Xie W, Gao J. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory. The Journal of Physical Chemistry. A. 113: 11656-64. PMID 19618944 DOI: 10.1021/Jp902710A |
0.574 |
|
| 2009 |
Brooks BR, Brooks CL, Mackerell AD, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, ... ... Gao J, et al. CHARMM: the biomolecular simulation program. Journal of Computational Chemistry. 30: 1545-614. PMID 19444816 DOI: 10.1002/Jcc.21287 |
0.778 |
|
| 2009 |
Shi L, Cembran A, Gao J, Veglia G. Tilt and azimuthal angles of a transmembrane peptide: a comparison between molecular dynamics calculations and solid-state NMR data of sarcolipin in lipid membranes. Biophysical Journal. 96: 3648-62. PMID 19413970 DOI: 10.1016/J.Bpj.2009.02.025 |
0.352 |
|
| 2009 |
Ruiz-Pernía JJ, Garcia-Viloca M, Bhattacharyya S, Gao J, Truhlar DG, Tuñón I. Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase. Journal of the American Chemical Society. 131: 2687-98. PMID 19199636 DOI: 10.1021/Ja8087423 |
0.55 |
|
| 2009 |
Wu EL, Wong KY, Zhang X, Han K, Gao J. Determination of the structure form of the fourth ligand of zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulation. The Journal of Physical Chemistry. B. 113: 2477-85. PMID 19191509 DOI: 10.1021/Jp808182Y |
0.623 |
|
| 2009 |
Xie W, Pu J, Gao J. A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function. The Journal of Physical Chemistry. A. 113: 2109-16. PMID 19123850 DOI: 10.1021/Jp808952M |
0.703 |
|
| 2009 |
Allemann RK, Young NJ, Ma S, Truhlar DG, Gao J. Synthetic Efficiency in Enzyme Mechanisms Involving Carbocations: Aristolochene Synthase [Addition/Correction] Journal of the American Chemical Society. 131. DOI: 10.1021/Ja904281H |
0.419 |
|
| 2008 |
Wong KY, Gao J. A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory. Journal of Chemical Theory and Computation. 4: 1409-1422. PMID 19749977 DOI: 10.1021/Ct800109S |
0.665 |
|
| 2008 |
Xie W, Song L, Truhlar DG, Gao J. Incorporation of a QM/MM buffer zone in the variational double self-consistent field method. The Journal of Physical Chemistry. B. 112: 14124-31. PMID 18937511 DOI: 10.1021/Jp804512F |
0.526 |
|
| 2008 |
Song L, Gao J. On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory. The Journal of Physical Chemistry. A. 112: 12925-35. PMID 18828577 DOI: 10.1021/Jp803050E |
0.425 |
|
| 2008 |
Xie W, Song L, Truhlar DG, Gao J. The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field. The Journal of Chemical Physics. 128: 234108. PMID 18570492 DOI: 10.1063/1.2936122 |
0.503 |
|
| 2008 |
Nam K, Gao J, York DM. Electrostatic interactions in the hairpin ribozyme account for the majority of the rate acceleration without chemical participation by nucleobases. Rna (New York, N.Y.). 14: 1501-7. PMID 18566190 DOI: 10.1261/Rna.863108 |
0.642 |
|
| 2008 |
Miller DJ, Gao J, Truhlar DG, Young NJ, Gonzalez V, Allemann RK. Stereochemistry of eudesmane cation formation during catalysis by aristolochene synthase from Penicillium roqueforti. Organic & Biomolecular Chemistry. 6: 2346-54. PMID 18563268 DOI: 10.1039/B804198A |
0.477 |
|
| 2008 |
Nesmelova IV, Sham Y, Gao J, Mayo KH. CXC and CC chemokines form mixed heterodimers: association free energies from molecular dynamics simulations and experimental correlations. The Journal of Biological Chemistry. 283: 24155-66. PMID 18550532 DOI: 10.1074/Jbc.M803308200 |
0.4 |
|
| 2008 |
Gao J, Major DT, Fan Y, Lin YL, Ma S, Wong KY. Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes. Methods in Molecular Biology (Clifton, N.J.). 443: 37-62. PMID 18446281 DOI: 10.1007/978-1-59745-177-2_3 |
0.786 |
|
| 2008 |
Nam K, Gao J, York DM. Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis. Journal of the American Chemical Society. 130: 4680-91. PMID 18345664 DOI: 10.1021/Ja0759141 |
0.634 |
|
| 2008 |
Nilsson Lill SO, Gao J, Waldrop GL. Molecular dynamics simulations of biotin carboxylase. The Journal of Physical Chemistry. B. 112: 3149-56. PMID 18271571 DOI: 10.1021/Jp076326C |
0.764 |
|
| 2008 |
Gao J, Wong KY, Major DT. Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water. Journal of Computational Chemistry. 29: 514-22. PMID 17722009 DOI: 10.1002/Jcc.20810 |
0.75 |
|
| 2007 |
Nam K, Cui Q, Gao J, York DM. Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms. Journal of Chemical Theory and Computation. 3: 486-504. PMID 26637030 DOI: 10.1021/Ct6002466 |
0.703 |
|
| 2007 |
Lin, Gao J. Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization. Journal of Chemical Theory and Computation. 3: 1484-93. PMID 26633219 DOI: 10.1021/Ct700058C |
0.412 |
|
| 2007 |
Major DT, Gao J. An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes. Journal of Chemical Theory and Computation. 3: 949-60. PMID 26627415 DOI: 10.1021/Ct600371K |
0.665 |
|
| 2007 |
Xie W, Gao J. The Design of a Next Generation Force Field: The X-POL Potential. Journal of Chemical Theory and Computation. 3: 1890-1900. PMID 18985172 DOI: 10.1021/Ct700167B |
0.406 |
|
| 2007 |
Xie W, Pu J, Mackerell AD, Gao J. Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes. Journal of Chemical Theory and Computation. 3: 1878-1889. PMID 18958290 DOI: 10.1021/Ct700146X |
0.719 |
|
| 2007 |
Wong KY, Gao J. An automated integration-free path-integral method based on Kleinert's variational perturbation theory. The Journal of Chemical Physics. 127: 211103. PMID 18067342 DOI: 10.1063/1.2812648 |
0.615 |
|
| 2007 |
Wong KY, Gao J. The reaction mechanism of paraoxon hydrolysis by phosphotriesterase from combined QM/MM simulations. Biochemistry. 46: 13352-69. PMID 17966992 DOI: 10.1021/Bi700460C |
0.674 |
|
| 2007 |
Ma S, Devi-Kesavan LS, Gao J. Molecular dynamics simulations of the catalytic pathway of a cysteine protease: a combined QM/MM study of human cathepsin K. Journal of the American Chemical Society. 129: 13633-45. PMID 17935329 DOI: 10.1021/Ja074222+ |
0.811 |
|
| 2007 |
Allemann RK, Young NJ, Ma S, Truhlar DG, Gao J. Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase. Journal of the American Chemical Society. 129: 13008-13. PMID 17918834 DOI: 10.1021/Ja0722067 |
0.52 |
|
| 2007 |
Bhattacharyya S, Stankovich MT, Truhlar DG, Gao J. Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase. The Journal of Physical Chemistry. A. 111: 5729-42. PMID 17567113 DOI: 10.1021/Jp071526+ |
0.553 |
|
| 2007 |
Mo Y, Gao J. Theoretical analysis of the rotational barrier of ethane. Accounts of Chemical Research. 40: 113-9. PMID 17309192 DOI: 10.1021/Ar068073W |
0.353 |
|
| 2007 |
Gao J, Fan Y, Ma S, Truhlar DG. Dynamic Contributions to the Free Energy Barrier of an Enzymatic Reaction The Faseb Journal. 21. DOI: 10.1096/Fasebj.21.5.A151-A |
0.501 |
|
| 2007 |
Nam K, Cui Q, Gao J, York DM. Specific reaction parametrization of the AM1/d Hamiltonian for phosphoryl transfer reactions: H, O, and P atoms Journal of Chemical Theory and Computation. 3: 486-504. DOI: 10.1021/ct6002466 |
0.499 |
|
| 2007 |
Cembran A, Gao J. Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state Theoretical Chemistry Accounts. 118: 211-218. DOI: 10.1007/S00214-007-0272-Z |
0.444 |
|
| 2007 |
Nam K, Gao J, York DM. New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution Multiscale Simulation Methods For Nanomaterials. 201-218. DOI: 10.1002/9780470191675.ch12 |
0.528 |
|
| 2006 |
Major DT, Garcia-Viloca M, Gao J. Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials. Journal of Chemical Theory and Computation. 2: 236-45. PMID 26626510 DOI: 10.1021/Ct050257T |
0.659 |
|
| 2006 |
Major DT, Gao J. A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemase. Journal of the American Chemical Society. 128: 16345-57. PMID 17165790 DOI: 10.1021/Ja066334R |
0.634 |
|
| 2006 |
Brauer CS, Craddock MB, Kilian J, Grumstrup EM, Orilall MC, Mo Y, Gao J, Leopold KR. Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies. The Journal of Physical Chemistry. A. 110: 10025-34. PMID 16913676 DOI: 10.1021/Jp062101A |
0.37 |
|
| 2006 |
Gao J, Ma S, Major DT, Nam K, Pu J, Truhlar DG. Mechanisms and free energies of enzymatic reactions. Chemical Reviews. 106: 3188-209. PMID 16895324 DOI: 10.1021/Cr050293K |
0.809 |
|
| 2006 |
Pu J, Gao J, Truhlar DG. Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. Chemical Reviews. 106: 3140-69. PMID 16895322 DOI: 10.1021/Cr050308E |
0.692 |
|
| 2006 |
Major DT, Nam K, Gao J. Transition state stabilization and alpha-amino carbon acidity in alanine racemase. Journal of the American Chemical Society. 128: 8114-5. PMID 16787057 DOI: 10.1021/Ja062272T |
0.592 |
|
| 2006 |
Pang J, Pu J, Gao J, Truhlar DG, Allemann RK. Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. Journal of the American Chemical Society. 128: 8015-23. PMID 16771517 DOI: 10.1021/Ja061585L |
0.756 |
|
| 2006 |
Mo Y, Gao J. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. The Journal of Physical Chemistry. B. 110: 2976-80. PMID 16494296 DOI: 10.1021/Jp057017U |
0.423 |
|
| 2006 |
Cembran A, Gao J. Excited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational study Molecular Physics. 104: 943-955. DOI: 10.1080/00268970500417556 |
0.441 |
|
| 2005 |
Nam K, Gao J, York DM. An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations. Journal of Chemical Theory and Computation. 1: 2-13. PMID 26641110 DOI: 10.1021/Ct049941I |
0.642 |
|
| 2005 |
Pu J, Ma S, Gao J, Truhlar DG. Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. The Journal of Physical Chemistry. B. 109: 8551-6. PMID 16852008 DOI: 10.1021/Jp051184C |
0.724 |
|
| 2005 |
Bhattacharyya S, Ma S, Stankovich MT, Truhlar DG, Gao J. Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis. Biochemistry. 44: 16549-62. PMID 16342946 DOI: 10.1021/Bi051630M |
0.513 |
|
| 2005 |
Major DT, York DM, Gao J. Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction. Journal of the American Chemical Society. 127: 16374-5. PMID 16305206 DOI: 10.1021/Ja055881U |
0.746 |
|
| 2005 |
Pu J, Ma S, Garcia-Viloca M, Gao J, Truhlar DG, Kohen A. Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase. Journal of the American Chemical Society. 127: 14879-86. PMID 16231943 DOI: 10.1021/Ja054170T |
0.706 |
|
| 2005 |
Pu J, Gao J, Truhlar DG. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1853-65. PMID 16086343 DOI: 10.1002/Cphc.200400602 |
0.738 |
|
| 2005 |
Major DT, Gao J. Implementation of the bisection sampling method in path integral simulations. Journal of Molecular Graphics & Modelling. 24: 121-7. PMID 15936231 DOI: 10.1016/J.Jmgm.2005.04.002 |
0.604 |
|
| 2005 |
Zhang Y, Sham YY, Rajamani R, Gao J, Portoghese PS. Homology modeling and molecular dynamics simulations of the mu opioid receptor in a membrane-aqueous system. Chembiochem : a European Journal of Chemical Biology. 6: 853-9. PMID 15776407 DOI: 10.1002/Cbic.200400207 |
0.538 |
|
| 2005 |
Nam K, Gao J, York DM. An efficient linear-scaling Ewald method for long-range electrostatic interactions in combined QM/MM calculations Journal of Chemical Theory and Computation. 1: 2-13. DOI: 10.1021/ct049941i |
0.503 |
|
| 2004 |
Xu D, Wei Y, Wu J, Dunaway-Mariano D, Guo H, Cui Q, Gao J. QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics. Journal of the American Chemical Society. 126: 13649-58. PMID 15493922 DOI: 10.1021/Ja0460211 |
0.573 |
|
| 2004 |
Garcia-Viloca M, Poulsen TD, Truhlar DG, Gao J. Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction. Protein Science : a Publication of the Protein Society. 13: 2341-54. PMID 15322278 DOI: 10.1110/Ps.03504104 |
0.468 |
|
| 2004 |
Mo Y, Wu W, Song L, Lin M, Zhang Q, Gao J. The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory. Angewandte Chemie (International Ed. in English). 43: 1986-90. PMID 15065281 DOI: 10.1002/Anie.200352931 |
0.304 |
|
| 2004 |
Xu D, Guo H, Gao J, Cui Q. A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase. Chemical Communications (Cambridge, England). 892-3. PMID 15045116 DOI: 10.1039/B401159G |
0.545 |
|
| 2004 |
Nam K, Prat-Resina X, Garcia-Viloca M, Devi-Kesavan LS, Gao J. Dynamics of an enzymatic substitution reaction in haloalkane dehalogenase. Journal of the American Chemical Society. 126: 1369-76. PMID 14759194 DOI: 10.1021/Ja039093L |
0.803 |
|
| 2004 |
Garcia-Viloca M, Gao J, Karplus M, Truhlar DG. How enzymes work: analysis by modern rate theory and computer simulations. Science (New York, N.Y.). 303: 186-95. PMID 14716003 DOI: 10.1126/Science.1088172 |
0.634 |
|
| 2004 |
Pu J, Gao J, Truhlar DG. Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method Journal of Physical Chemistry A. 108: 5454-5463. DOI: 10.1021/Jp049529Z |
0.738 |
|
| 2004 |
Garcia-Viloca M, Nam K, Alhambra C, Gao J. Solvent and Protein Effects on the Vibrational Frequency Shift and Energy Relaxation of the Azide Ligand in Carbonic Anhydrase The Journal of Physical Chemistry B. 108: 13501-13512. DOI: 10.1021/Jp047526G |
0.38 |
|
| 2004 |
Pu J, Gao J, Truhlar DG. Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics The Journal of Physical Chemistry A. 108: 632-650. DOI: 10.1021/Jp036755K |
0.731 |
|
| 2004 |
Truhlar DG, Gao J, Garcia-Viloca M, Alhambra C, Corchado J, Luz Sanchez M, Poulsen TD. Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions International Journal of Quantum Chemistry. 100: 1136-1152. DOI: 10.1002/Qua.20205 |
0.537 |
|
| 2003 |
Garcia-Viloca M, Truhlar DG, Gao J. Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase. Biochemistry. 42: 13558-75. PMID 14622003 DOI: 10.1021/Bi034824F |
0.581 |
|
| 2003 |
Rajamani R, Gao J. Balancing kinetic and thermodynamic control: the mechanism of carbocation cyclization by squalene cyclase. Journal of the American Chemical Society. 125: 12768-81. PMID 14558824 DOI: 10.1021/Ja0371799 |
0.614 |
|
| 2003 |
Rajamani R, Naidoo KJ, Gao J. Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution. Journal of Computational Chemistry. 24: 1775-81. PMID 12964196 DOI: 10.1002/Jcc.10315 |
0.608 |
|
| 2003 |
Garcia-Viloca M, Truhlar DG, Gao J. Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase. Journal of Molecular Biology. 327: 549-60. PMID 12628257 DOI: 10.1016/S0022-2836(03)00123-2 |
0.557 |
|
| 2003 |
Devi-Kesavan LS, Gao J. Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase. Journal of the American Chemical Society. 125: 1532-40. PMID 12568613 DOI: 10.1021/Ja026955U |
0.809 |
|
| 2003 |
Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects. Journal of Computational Chemistry. 24: 177-90. PMID 12497598 DOI: 10.1002/Jcc.10154 |
0.578 |
|
| 2003 |
Mo Y, Schleyer PvR, Wu W, Lin M, Zhang Q, Gao J. Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) The Journal of Physical Chemistry A. 107: 10011-10018. DOI: 10.1021/Jp036560C |
0.309 |
|
| 2003 |
Poulsen TD, Garcia-Viloca M, Gao J, Truhlar DG. Free Energy Surface, Reaction Paths, and Kinetic Isotope Effect of Short-Chain Acyl-CoA Dehydrogenase The Journal of Physical Chemistry B. 107: 9567-9578. DOI: 10.1021/Jp030107J |
0.551 |
|
| 2003 |
Cubero E, Luque FJ, Orozco M, Gao J. Perturbation Approach to Combined QM/MM Simulation of Solute−Solvent Interactions in Solution The Journal of Physical Chemistry B. 107: 1664-1671. DOI: 10.1021/Jp026874K |
0.421 |
|
| 2003 |
Gao J, Garcia-Viloca M, Poulsen TD, Mo Y. Solvent effects, reaction coordinates, and reorganization energies on nucleophilic substitution reactions in aqueous solution☆ Advances in Physical Organic Chemistry. 38: 161-181. DOI: 10.1016/S0065-3160(03)38005-0 |
0.476 |
|
| 2003 |
Garcia-Viloca M, Gao J. Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method Theoretical Chemistry Accounts. 111: 280-286. DOI: 10.1007/S00214-003-0512-9 |
0.398 |
|
| 2003 |
Devi-Kesavan LS, Garcia-Viloca M, Gao J. Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase Theoretical Chemistry Accounts. 109: 133-139. DOI: 10.1007/S00214-002-0419-X |
0.807 |
|
| 2003 |
Gao J, York D. Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecular mechanical potentials (2001) Theoretical Chemistry Accounts. 109: 99. DOI: 10.1007/S00214-002-0414-2 |
0.591 |
|
| 2002 |
Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase. Journal of the American Chemical Society. 124: 7268-9. PMID 12071725 DOI: 10.1021/Ja026383D |
0.56 |
|
| 2002 |
Truhlar DG, Gao J, Alhambra C, Garcia-Viloca M, Corchado J, Sánchez ML, Villà J. The incorporation of quantum effects in enzyme kinetics modeling. Accounts of Chemical Research. 35: 341-9. PMID 12069618 DOI: 10.1021/Ar0100226 |
0.527 |
|
| 2002 |
Gao J, Truhlar DG. Quantum mechanical methods for enzyme kinetics. Annual Review of Physical Chemistry. 53: 467-505. PMID 11972016 DOI: 10.1146/Annurev.Physchem.53.091301.150114 |
0.516 |
|
| 2002 |
Mo Y, Subramanian G, Gao J, Ferguson DM. Cation-pi interactions: an energy decomposition analysis and its implication in delta-opioid receptor-ligand binding. Journal of the American Chemical Society. 124: 4832-7. PMID 11971733 DOI: 10.1021/Ja0174433 |
0.375 |
|
| 2002 |
Rajamani R, Gao J. Combined QM/MM study of the opsin shift in bacteriorhodopsin. Journal of Computational Chemistry. 23: 96-105. PMID 11913393 DOI: 10.1002/Jcc.1159 |
0.605 |
|
| 2002 |
Alhambra C, Luz Sánchez M, Corchado JC, Gao J, Truhlar DG. Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518] Chemical Physics Letters. 355: 388-394. DOI: 10.1016/S0009-2614(02)00057-X |
0.549 |
|
| 2001 |
Byun K, Mo Y, Gao J. New insight on the origin of the unusual acidity of Meldrum's acid from ab initio and combined QM/MM simulation study. Journal of the American Chemical Society. 123: 3974-3979. PMID 11457147 DOI: 10.1021/Ja001369R |
0.325 |
|
| 2001 |
Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force The Journal of Chemical Physics. 114: 9953-9958. DOI: 10.1063/1.1371497 |
0.555 |
|
| 2001 |
Alhambra C, Corchado J, Sánchez ML, Garcia-Viloca M, Gao J, Truhlar DG. Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase The Journal of Physical Chemistry B. 105: 11326-11340. DOI: 10.1021/Jp0120312 |
0.51 |
|
| 2001 |
Mo Y, Gao J. Polarization and charge-transfer effects in Lewis acid-base complexes Journal of Physical Chemistry A. 105: 6530-6536. DOI: 10.1021/Jp010348W |
0.371 |
|
| 2001 |
Alhambra C, Luz Sánchez M, Corchado J, Gao J, Truhlar DG. Quantum mechanical tunneling in methylamine dehydrogenase Chemical Physics Letters. 347: 512-518. DOI: 10.1016/S0009-2614(01)00921-6 |
0.543 |
|
| 2000 |
Byun K, Gao J. A combined QM/MM study of the nucleophilic addition reaction of methanethiolate and N-methylacetamide. Journal of Molecular Graphics & Modelling. 18: 50-55. PMID 10935207 DOI: 10.1016/S1093-3263(00)00035-8 |
0.445 |
|
| 2000 |
Wu N, Mo Y, Gao J, Pai EF. Electrostatic stress in catalysis: Structure and mechanism of the enzyme orotidine monophosphate decarboxylase Proceedings of the National Academy of Sciences of the United States of America. 97: 2017-2022. PMID 10681441 DOI: 10.1073/Pnas.050417797 |
0.4 |
|
| 2000 |
Mo Y, Gao J, Peyerimhoff SD. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach The Journal of Chemical Physics. 112: 5530-5538. DOI: 10.1063/1.481185 |
0.388 |
|
| 2000 |
Mo Y, Gao J. An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution The Journal of Physical Chemistry A. 104: 3012-3020. DOI: 10.1021/Jp994053I |
0.488 |
|
| 2000 |
Alhambra C, Corchado JC, Sánchez ML, Gao J, Truhlar DG. Quantum Dynamics of Hydride Transfer in Enzyme Catalysis Journal of the American Chemical Society. 122: 8197-8203. DOI: 10.1021/Ja001476L |
0.547 |
|
| 2000 |
Amara P, Field MJ, Alhambra C, Gao J. The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104: 336-343. DOI: 10.1007/S002140000153 |
0.658 |
|
| 2000 |
Gao J. Perspective on "Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 328-329. DOI: 10.1007/978-3-662-10421-7_50 |
0.324 |
|
| 2000 |
Mo Y, Gao J. Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water Journal of Computational Chemistry. 21: 1458-1469. DOI: 10.1002/1096-987X(200012)21:16<1458::Aid-Jcc4>3.0.Co;2-2 |
0.481 |
|
| 2000 |
Alhambra C, Gao J. Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase Journal of Computational Chemistry. 21: 1192-1203. DOI: 10.1002/1096-987X(200010)21:13<1192::Aid-Jcc8>3.0.Co;2-I |
0.413 |
|
| 1999 |
Mo Y, Zhang Y, Gao J. A simple electrostatic model for trisilylamine: Theoretical examinations of the n→σ* negative hyperconjugation, p(π)→d(π) bonding, and stereoelectronic interaction Journal of the American Chemical Society. 121: 5737-5742. DOI: 10.1021/Ja9904742 |
0.347 |
|
| 1999 |
Alhambra C, Gao J, Corchado JC, Villà J, Truhlar DG. Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction Journal of the American Chemical Society. 121: 2253-2258. DOI: 10.1021/Ja9831655 |
0.561 |
|
| 1999 |
Richard JP, Williams G, Gao J. Experimental and computational determination of the effect of the cyano group on carbon acidity in water Journal of the American Chemical Society. 121: 715-726. DOI: 10.1021/Ja982692L |
0.343 |
|
| 1998 |
MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FT, Mattos C, et al. All-atom empirical potential for molecular modeling and dynamics studies of proteins. The Journal of Physical Chemistry. B. 102: 3586-616. PMID 24889800 DOI: 10.1021/Jp973084F |
0.77 |
|
| 1998 |
Gao J. A molecular-orbital derived polarization potential for liquid water Journal of Chemical Physics. 109: 2346-2354. DOI: 10.1063/1.476802 |
0.406 |
|
| 1998 |
Gao J, Amara P, Alhambra C, Field MJ. A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations The Journal of Physical Chemistry A. 102: 4714-4721. DOI: 10.1021/Jp9809890 |
0.632 |
|
| 1998 |
Alhambra C, Wu L, Zhang Z, Gao J. Walden-Inversion-Enforced Transition-State Stabilization in a Protein Tyrosine Phosphatase Journal of the American Chemical Society. 120: 3858-3866. DOI: 10.1021/Ja972578N |
0.46 |
|
| 1997 |
Gao J, Alhambra C. A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations Journal of Chemical Physics. 107: 1212-1217. DOI: 10.1063/1.474465 |
0.428 |
|
| 1997 |
Gao J, Freindorf M. Hybrid ab Initio QM/MM Simulation ofN-Methylacetamide in Aqueous Solution The Journal of Physical Chemistry A. 101: 3182-3188. DOI: 10.1021/Jp970041Q |
0.454 |
|
| 1997 |
Gao J. Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations The Journal of Physical Chemistry B. 101: 657-663. DOI: 10.1021/Jp962833A |
0.417 |
|
| 1997 |
Gao J, Alhambra C. Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds Journal of the American Chemical Society. 119: 2962-2963. DOI: 10.1021/Ja9700358 |
0.328 |
|
| 1997 |
Gao J. Energy components of aqueous solution: Insight from hybrid QM/MM simulations using a polarizable solvent model Journal of Computational Chemistry. 18: 1061-1071. DOI: 10.1002/(Sici)1096-987X(199706)18:8<1061::Aid-Jcc10>3.0.Co;2-G |
0.448 |
|
| 1997 |
Pavelites JJ, Gao J, Bash PA, Mackerell AD. A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides Journal of Computational Chemistry. 18: 221-239. DOI: 10.1002/(Sici)1096-987X(19970130)18:2<221::Aid-Jcc7>3.0.Co;2-X |
0.411 |
|
| 1996 |
Gao J, Pavelites JJ, Habibollazadeh D. Simulation of Liquid Amides Using a Polarizable Intermolecular Potential Function† The Journal of Physical Chemistry. 100: 2689-2697. DOI: 10.1021/Jp9521969 |
0.362 |
|
| 1996 |
Furlani TR, Gao J. Hydrophobic and Hydrogen-Bonding Effects on the Rate of Diels−Alder Reactions in Aqueous Solution Journal of Organic Chemistry. 61: 5492-5497. DOI: 10.1021/Jo9518011 |
0.409 |
|
| 1996 |
Gao J. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry Accounts of Chemical Research. 29: 298-305. DOI: 10.1021/Ar950140R |
0.365 |
|
| 1996 |
Field M, Gao J. Report for the joint CECAM-NSF planning meeting on hybrid quantum and classical mechanical methods for the simulation of biopolymers in solution (May 9-11, 1995) International Journal of Quantum Chemistry. 60: 1093-1096. DOI: 10.1002/Qua.560600602 |
0.596 |
|
| 1996 |
Freindorf M, Gao J. Optimization of the Lennard-Jones parameters for a combinedab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set Journal of Computational Chemistry. 17: 386-395. DOI: 10.1002/(Sici)1096-987X(199603)17:4<386::Aid-Jcc1>3.0.Co;2-Q |
0.418 |
|
| 1995 |
Orozco M, Luque FJ, Habibollahzadeh D, Gao J. Erratum: The polarization contribution to the free energy of hydration [J. Chem. Phys. 102, 6145 (1995)] The Journal of Chemical Physics. 103: 9112-9113. DOI: 10.1063/1.470732 |
0.34 |
|
| 1995 |
Orozco M, Luque FJ, Habibollahzadeh D, Gao J. The polarization contribution to the free energy of hydration The Journal of Chemical Physics. 102: 6145-6152. DOI: 10.1063/1.469348 |
0.392 |
|
| 1995 |
Gao J. An Automated Procedure for Simulating Chemical Reactions in Solution. Application to the Decarboxylation of 3-Carboxybenzisoxazole in Water Journal of the American Chemical Society. 117: 8600-8607. DOI: 10.1021/Ja00138A016 |
0.33 |
|
| 1994 |
Gao J. The hydration and solvent polarization effects of nucleotide bases Biophysical Chemistry. 51: 253-261. PMID 7919036 DOI: 10.1016/0301-4622(94)00046-8 |
0.451 |
|
| 1994 |
Gao J. Monte Carlo Quantum Mechanical-Configuration Interaction and Molecular Mechanics Simulation of Solvent Effects on the n .fwdarw. .pi.* Blue Shift of Acetone Journal of the American Chemical Society. 116: 9324-9328. DOI: 10.1021/Ja00099A059 |
0.391 |
|
| 1994 |
Gao J. Combined QM/MM Simulation Study of the Claisen Rearrangement of Allyl Vinyl Ether in Aqueous Solution Journal of the American Chemical Society. 116: 1563-1564. DOI: 10.1021/Ja00083A049 |
0.307 |
|
| 1993 |
Gao J, Chou LW, Auerbach A. The nature of cation-pi binding: interactions between tetramethylammonium ion and benzene in aqueous solution. Biophysical Journal. 65: 43-7. PMID 8369448 DOI: 10.1016/S0006-3495(93)81031-2 |
0.409 |
|
| 1993 |
Gao J, Luque FJ, Orozco M. Induced dipole moment and atomic charges based on average electrostatic potentials in aqueous solution The Journal of Chemical Physics. 98: 2975-2982. DOI: 10.1063/1.464126 |
0.451 |
|
| 1993 |
Gao J, Xia X. A two-dimensional energy surface for a type II SN2 reaction in aqueous solution Journal of the American Chemical Society. 115: 9667-9675. DOI: 10.1021/Ja00074A036 |
0.466 |
|
| 1993 |
Gao J. Supercritical hydration of organic compounds. The potential of mean force for benzene dimer in supercritical water Journal of the American Chemical Society. 115: 6893-6895. DOI: 10.1021/Ja00068A054 |
0.345 |
|
| 1993 |
Gao J. Potential of mean force for the isomerization of DMF in aqueous solution: a Monte Carlo QM/MM simulation study Journal of the American Chemical Society. 115: 2930-2935. DOI: 10.1021/Ja00060A047 |
0.41 |
|
| 1993 |
Gao J, Xia X, George TF. Importance of bimolecular interactions in developing empirical potential functions for liquid ammonia The Journal of Physical Chemistry. 97: 9241-9247. DOI: 10.1021/J100138A028 |
0.328 |
|
| 1993 |
Gao J. Solvent effect on the potential surface of the proton transfer in [H3NHNH3]+ International Journal of Quantum Chemistry. 48: 491-499. DOI: 10.1002/Qua.560480847 |
0.41 |
|
| 1992 |
Gao J, Xia X. A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations Science. 258: 631-635. PMID 1411573 DOI: 10.1126/Science.1411573 |
0.465 |
|
| 1992 |
Gao J, Pavelites JJ. Aqueous basicity of the carboxylate lone pairs and the carbon-oxygen barrier in acetic acid: a combined quantum and statistical mechanical study Journal of the American Chemical Society. 114: 1912-1914. DOI: 10.1021/Ja00031A073 |
0.304 |
|
| 1992 |
Gao J. Comparison of the hybrid AM1/TIP3P and the OPLS functions through Monte Carlo simulations of acetic acid in water The Journal of Physical Chemistry. 96: 6432-6439. DOI: 10.1021/J100194A061 |
0.392 |
|
| 1992 |
Gao J. Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials The Journal of Physical Chemistry. 96: 537-540. DOI: 10.1021/J100181A009 |
0.44 |
|
| 1991 |
Gao J. A priori computation of a solvent-enhanced SN2 reaction profile in water: the Menshutkin reaction Journal of the American Chemical Society. 113: 7796-7797. DOI: 10.1021/Ja00020A070 |
0.324 |
|
| 1991 |
Ha S, Gao J, Tidor B, Brady JW, Karplus M. Solvent effect on the anomeric equilibrium in D-glucose: a free energy simulation analysis Journal of the American Chemical Society. 113: 1553-1557. DOI: 10.1021/Ja00005A015 |
0.707 |
|
| 1990 |
Kuczera K, Gao J, Tidor B, Karplus M. Free energy of sickling: A simulation analysis. Proceedings of the National Academy of Sciences of the United States of America. 87: 8481-5. PMID 2236057 DOI: 10.1073/Pnas.87.21.8481 |
0.718 |
|
| 1990 |
Gao J, Karplus M. A theoretical investigation of the AlC2H4 complex Chemical Physics Letters. 169: 410-415. DOI: 10.1016/0009-2614(90)87068-3 |
0.561 |
|
| 1989 |
Gao J, Kuczera K, Tidor B, Karplus M. Hidden thermodynamics of mutant proteins: a molecular dynamics analysis. Science (New York, N.Y.). 244: 1069-72. PMID 2727695 DOI: 10.1126/Science.2727695 |
0.721 |
|
| 1988 |
Jorgensen WL, Gao J. Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution Journal of the American Chemical Society. 110: 4212-4216. DOI: 10.1021/Ja00221A020 |
0.47 |
|
| 1988 |
Gao J, Jorgensen WL. Theoretical examination of hexanol-water interfaces The Journal of Physical Chemistry. 92: 5813-5822. DOI: 10.1021/J100331A053 |
0.442 |
|
| 1988 |
Jorgensen WL, Gao J. Monte Carlo simulations of the hydration of ammonium and carboxylate ions [Erratum to document cited in CA104(22):194099Y] The Journal of Physical Chemistry. 92: 3692-3692. DOI: 10.1021/J100323A073 |
0.443 |
|
| 1987 |
Jorgensen WL, Briggs JM, Gao J. A priori calculations of pKa's for organic compounds in water. The pKa of ethane Journal of the American Chemical Society. 109: 6857-6858. DOI: 10.1021/Ja00256A053 |
0.617 |
|
| 1986 |
Gao J, Garner DS, Jorgensen WL. Ab initio study of structures and binding energies for anion-water complexes Journal of the American Chemical Society. 108: 4784-4790. DOI: 10.1021/Ja00276A016 |
0.557 |
|
| 1986 |
Jorgensen WL, Gao J. Monte Carlo simulations of the hydration of ammonium and carboxylate ions The Journal of Physical Chemistry. 90: 2174-2182. DOI: 10.1021/J100401A037 |
0.458 |
|
| 1985 |
Jorgensen WL, Gao J, Ravimohan C. Monte Carlo simulations of alkanes in water: hydration numbers and the hydrophobic effect The Journal of Physical Chemistry. 89: 3470-3473. DOI: 10.1021/J100262A010 |
0.476 |
|
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