Year |
Citation |
Score |
2024 |
Wan Z, Shi M, Gong Y, Lucci M, Li J, Zhou J, Yang XL, Lelli M, He X, Mao J. Multitasking Pharmacophores Support Cabotegravir-Based Long-Acting HIV Pre-Exposure Prophylaxis (PrEP). Molecules (Basel, Switzerland). 29. PMID 38257288 DOI: 10.3390/molecules29020376 |
0.466 |
|
2022 |
Liu Y, Zhang C, Liu Z, Truhlar DG, Wang Y, He X. Supervised learning of a chemistry functional with damped dispersion. Nature Computational Science. 3: 48-58. PMID 38177952 DOI: 10.1038/s43588-022-00371-5 |
0.38 |
|
2022 |
Zhang C, Verma P, Wang J, Liu Y, He X, Wang Y, Truhlar DG, Liu Z. Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. Journal of Chemical Theory and Computation. PMID 36520598 DOI: 10.1021/acs.jctc.2c00822 |
0.362 |
|
2021 |
Long B, Wang Y, Xia Y, He X, Bao JL, Truhlar DG. Atmospheric Kinetics: Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy. Journal of the American Chemical Society. PMID 34029069 DOI: 10.1021/jacs.1c02029 |
0.339 |
|
2021 |
Hao X, Liu J, Ali I, Luo H, Han Y, Hu W, Liu J, He X, Li J. Ab initio determination of crystal stability of di-p-tolyl disulfide. Scientific Reports. 11: 7076. PMID 33782489 DOI: 10.1038/s41598-021-86519-1 |
0.517 |
|
2020 |
Jin X, Glover WJ, He X. Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein. Journal of Chemical Theory and Computation. PMID 32551640 DOI: 10.1021/Acs.Jctc.9B00980 |
0.362 |
|
2020 |
Liu J, He X. Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids. Physical Chemistry Chemical Physics : Pccp. PMID 32459230 DOI: 10.1039/D0Cp01095B |
0.422 |
|
2020 |
Huang L, Han Y, Liu J, He X, Li J. Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures. Scientific Reports. 10: 7546. PMID 32372007 DOI: 10.1038/S41598-020-64030-3 |
0.591 |
|
2020 |
Wang Z, Han Y, Li J, He X. Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy. The Journal of Physical Chemistry. B. PMID 32208716 DOI: 10.1021/Acs.Jpcb.0C01370 |
0.56 |
|
2020 |
Li H, Zhang W, Liu J, Jin X, Gu X, Zeng XC, He X. Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra. Angewandte Chemie (International Ed. in English). PMID 32167638 DOI: 10.1002/Anie.202003326 |
0.344 |
|
2020 |
Liu J, He X. QM Implementation in Drug Design: Does It Really Help? Methods in Molecular Biology (Clifton, N.J.). 2114: 19-35. PMID 32016884 DOI: 10.1007/978-1-0716-0282-9_2 |
0.337 |
|
2020 |
Xu J, Liu J, Liu J, Hu W, He X, Li J. Phase Transition of Ice at High Pressures and Low Temperatures. Molecules (Basel, Switzerland). 25. PMID 31979295 DOI: 10.3390/Molecules25030486 |
0.531 |
|
2020 |
Wang Y, Verma P, Zhang L, Li Y, Liu Z, Truhlar DG, He X. M06-SX screened-exchange density functional for chemistry and solid-state physics. Proceedings of the National Academy of Sciences of the United States of America. PMID 31953258 DOI: 10.1073/Pnas.1913699117 |
0.451 |
|
2020 |
Huang L, Han Y, He X, Li J. Ab initio-enabled phase transition prediction of solid carbon dioxide at ultra-high temperatures Rsc Advances. 10: 236-243. DOI: 10.1039/C9Ra06478H |
0.563 |
|
2019 |
Huang L, Han Y, He X, Li J. Ab initio-enabled phase transition prediction of solid carbon dioxide at ultra-high temperatures. Rsc Advances. 10: 236-243. PMID 35492555 DOI: 10.1039/c9ra06478h |
0.509 |
|
2019 |
Mao J, Aladin V, Jin X, Leeder AJ, Brown LJ, Brown RCD, He X, Corzilius B, Glaubitz C. Exploring Protein Structures by DNP-Enhanced Methyl Solid-State NMR Spectroscopy. Journal of the American Chemical Society. PMID 31756090 DOI: 10.1021/Jacs.9B11195 |
0.317 |
|
2019 |
Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG. M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. Journal of Chemical Theory and Computation. PMID 31381338 DOI: 10.1021/Acs.Jctc.9B00411 |
0.426 |
|
2019 |
Liu J, Sun H, He X. Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method. The Journal of Physical Chemistry. A. PMID 31187994 DOI: 10.1021/Acs.Jpca.8B12552 |
0.38 |
|
2019 |
Verma P, Wang Y, Ghosh S, He X, Truhlar DG. Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties. The Journal of Physical Chemistry. A. PMID 30707029 DOI: 10.1021/Acs.Jpca.8B11499 |
0.446 |
|
2019 |
Xu M, He X, Zhu T, Zhang JZH. A Fragment Quantum Mechanical Method for Metalloproteins. Journal of Chemical Theory and Computation. PMID 30620584 DOI: 10.1021/Acs.Jctc.8B00966 |
0.4 |
|
2019 |
Lu Q, He X, Hu W, Chen X, Liu J. Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from Ab Initio Calculations on Condensed-Phase Crystalline Structures Journal of Physical Chemistry C. 123: 12052-12061. DOI: 10.1021/Acs.Jpcc.8B11586 |
0.367 |
|
2019 |
Luo H, Hao X, Gong Y, Zhou J, He X, Li J. Rational Crystal Polymorph Design of Olanzapine Crystal Growth & Design. 19: 2388-2395. DOI: 10.1021/Acs.Cgd.9B00068 |
0.545 |
|
2019 |
Zhang L, Mei D, Wu Y, Shen C, Hu W, Zhang L, Li J, Wu Y, He X. Syntheses, structures, optical properties, and electronic structures of Ba6Cu2GSn4S16 (G = Fe, Ni) and Sr6D2FeSn4S16 (D = Cu, Ag) Journal of Solid State Chemistry. 272: 69-77. DOI: 10.1016/J.Jssc.2019.01.024 |
0.452 |
|
2019 |
Chen S, Ding X, Sun C, Cui H, Watts A, He X, Zhao X. Dynamic Coupling of the Aromatic Rotamer Conformation with the Bacteriorhodopsin Photocycle as Revealed by the Chemical Shift Assisted QM/MM Calculations Biophysical Journal. 116: 208a. DOI: 10.1016/J.Bpj.2018.11.1147 |
0.317 |
|
2018 |
Wang X, He X. An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase. Molecules (Basel, Switzerland). 23. PMID 30241317 DOI: 10.3390/Molecules23102410 |
0.308 |
|
2018 |
Wang Y, Verma P, Jin X, Truhlar DG, He X. Revised M06 density functional for main-group and transition-metal chemistry. Proceedings of the National Academy of Sciences of the United States of America. PMID 30237285 DOI: 10.1073/Pnas.1810421115 |
0.442 |
|
2018 |
Jin X, Zhu T, Zhang JZH, He X. Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes. Frontiers in Chemistry. 6: 150. PMID 29868556 DOI: 10.3389/Fchem.2018.00150 |
0.366 |
|
2018 |
Wang Y, Liu J, Li J, He X. Fragment-based quantum mechanical calculation of protein-protein binding affinities. Journal of Computational Chemistry. PMID 29707784 DOI: 10.1002/Jcc.25236 |
0.531 |
|
2018 |
Liu J, He X, Zhang JZH, Qi LW. Hydrogen-bond structure dynamics in bulk water: insights from simulations with coupled cluster theory. Chemical Science. 9: 2065-2073. PMID 29675248 DOI: 10.1039/C7Sc04205A |
0.341 |
|
2018 |
Liu J, Swails J, Zhang JZH, He X, Roitberg AE. A Coupled Ionization-Conformational Equilibrium Is Required To Understand The Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease. Journal of the American Chemical Society. PMID 29308643 DOI: 10.1021/Jacs.7B08569 |
0.327 |
|
2017 |
Wang Y, Wang X, Truhlar DG, He X. How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+ and Ne8+? Journal of Chemical Theory and Computation. PMID 29111721 DOI: 10.1021/Acs.Jctc.7B00865 |
0.45 |
|
2017 |
Bao JL, Wang Y, He X, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error. The Journal of Physical Chemistry Letters. PMID 29090926 DOI: 10.1021/Acs.Jpclett.7B02705 |
0.429 |
|
2017 |
Wang Y, Jin X, Yu HS, Truhlar DG, He X. Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. Proceedings of the National Academy of Sciences of the United States of America. PMID 28739954 DOI: 10.1073/Pnas.1705670114 |
0.392 |
|
2017 |
Liu J, He X. Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method. Physical Chemistry Chemical Physics : Pccp. PMID 28737802 DOI: 10.1039/C7Cp03356G |
0.337 |
|
2017 |
Liu J, He X, Zhang JZH. Structure of liquid water - a dynamical mixture of tetrahedral and 'ring-and-chain' like structures. Physical Chemistry Chemical Physics : Pccp. PMID 28440370 DOI: 10.1039/C7Cp00667E |
0.327 |
|
2017 |
Jin X, Zhang JZ, He X. Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method. The Journal of Physical Chemistry. A. PMID 28264557 DOI: 10.1021/Acs.Jpca.7B00859 |
0.372 |
|
2017 |
Wang X, Zhang JZH, He X. Ab initio Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulation of CO in the Heme Distal Pocket of Myoglobin Chinese Journal of Chemical Physics. 30: 705-716. DOI: 10.1063/1674-0068/30/Cjcp1709169 |
0.333 |
|
2016 |
Yu HS, He X, Li SL, Truhlar DG. MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions. Chemical Science. 7: 5032-5051. PMID 30155154 DOI: 10.1039/C6Sc00705H |
0.495 |
|
2016 |
Yu HS, He X, Li SL, Truhlar DG. Correction: MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions. Chemical Science. 7: 6278-6279. PMID 30124670 DOI: 10.1039/c6sc90044e |
0.316 |
|
2016 |
Liu X, Liu J, Zhu T, Zhang L, He X, Zhang JZ. PBSA_E: A PBSA based free energy estimator for protein-ligand binding affinity. Journal of Chemical Information and Modeling. PMID 27088302 DOI: 10.1021/Acs.Jcim.6B00001 |
0.32 |
|
2016 |
Yu HS, He X, Truhlar DG. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids. Journal of Chemical Theory and Computation. PMID 26722866 DOI: 10.1021/Acs.Jctc.5B01082 |
0.498 |
|
2016 |
Yu HS, He X, Li SL, Truhlar DG. MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions Chemical Science. 7: 5032-5051. DOI: 10.1039/c6sc00705h |
0.421 |
|
2016 |
Jin X, Zhu T, Zhang JZH, He X. A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach Rsc Advances. 6: 108590-108602. DOI: 10.1039/C6Ra22518G |
0.305 |
|
2016 |
Wang Y, Liu J, Zhu T, Zhang L, He X, Zhang JZH. Predicted PAR1 inhibitors from multiple computational methods Chemical Physics Letters. 659: 295-303. DOI: 10.1016/J.Cplett.2016.07.059 |
0.364 |
|
2016 |
Li Y, Zhang S, Zhang JZH, He X. Assessing the performance of popular QM methods for calculation of conformational energies of trialanine Chemical Physics Letters. 652: 136-141. DOI: 10.1016/J.Cplett.2016.04.037 |
0.402 |
|
2015 |
Liu J, Zhang JZ, He X. Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins. Physical Chemistry Chemical Physics : Pccp. PMID 26686896 DOI: 10.1039/C5Cp05693D |
0.374 |
|
2015 |
Liu J, Zhu T, Wang X, He X, Zhang JZ. Quantum Fragment Based ab Initio Molecular Dynamics for Proteins. Journal of Chemical Theory and Computation. 11: 5897-5905. PMID 26642993 DOI: 10.1021/Acs.Jctc.5B00558 |
0.359 |
|
2015 |
Wang X, Zhang JZ, He X. Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase. The Journal of Chemical Physics. 143: 184111. PMID 26567650 DOI: 10.1063/1.4935176 |
0.325 |
|
2015 |
Swails J, Zhu T, He X, Case DA. AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules. Journal of Biomolecular Nmr. 63: 125-39. PMID 26232926 DOI: 10.1007/S10858-015-9970-3 |
0.359 |
|
2015 |
Zhu T, He X, Zhang JZ. Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation. Physical Chemistry Chemical Physics : Pccp. 17: 12367. PMID 25897947 DOI: 10.1039/C5Cp90063H |
0.372 |
|
2015 |
Yu HS, Zhang W, Verma P, He X, Truhlar DG. Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals. Physical Chemistry Chemical Physics : Pccp. 17: 12146-60. PMID 25877230 DOI: 10.1039/C5Cp01425E |
0.465 |
|
2015 |
Zhu T, Zhang JZ, He X. Quantum calculation of protein NMR chemical shifts based on the automated fragmentation method. Advances in Experimental Medicine and Biology. 827: 49-70. PMID 25387959 DOI: 10.1007/978-94-017-9245-5_5 |
0.398 |
|
2014 |
Zhu T, Zhang JZ, He X. Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations. Physical Chemistry Chemical Physics : Pccp. 16: 18163-9. PMID 25052367 DOI: 10.1039/C4Cp02553A |
0.371 |
|
2014 |
He X, Zhu T, Wang X, Liu J, Zhang JZ. Fragment quantum mechanical calculation of proteins and its applications. Accounts of Chemical Research. 47: 2748-57. PMID 24851673 DOI: 10.1021/Ar500077T |
0.426 |
|
2014 |
Hirata S, Gilliard K, He X, Li J, Sode O. Ab initio molecular crystal structures, spectra, and phase diagrams. Accounts of Chemical Research. 47: 2721-30. PMID 24754304 DOI: 10.1021/Ar500041M |
0.68 |
|
2014 |
Zhang L, Gao B, Yuan Z, He X, Yuan YA, Zhang JZ, Wei D. Structure, mechanism, and enantioselectivity shifting of lipase LipK107 with a simple way. Biochimica Et Biophysica Acta. 1844: 1183-92. PMID 24602769 DOI: 10.1016/J.Bbapap.2014.02.021 |
0.307 |
|
2014 |
He X, Ryu S, Hirata S. Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers. The Journal of Chemical Physics. 140: 024702. PMID 24437897 DOI: 10.1063/1.4859257 |
0.526 |
|
2014 |
Hirata S, He X, Hermes MR, Willow SY. Second-order many-body perturbation theory: an eternal frontier. The Journal of Physical Chemistry. A. 118: 655-72. PMID 24328153 DOI: 10.1021/Jp410587B |
0.535 |
|
2013 |
Wang B, He X, Merz KM. Quantum Mechanical Study of Vicinal J Spin-Spin Coupling Constants for the Protein Backbone. Journal of Chemical Theory and Computation. 9: 4653-9. PMID 26589175 DOI: 10.1021/Ct400631B |
0.348 |
|
2013 |
Zhu T, Zhang JZ, He X. Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model. Journal of Chemical Theory and Computation. 9: 2104-14. PMID 26583557 DOI: 10.1021/Ct300999W |
0.402 |
|
2013 |
Jia X, Wang X, Liu J, Zhang JZ, Mei Y, He X. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins. The Journal of Chemical Physics. 139: 214104. PMID 24320361 DOI: 10.1063/1.4833678 |
0.388 |
|
2013 |
Li Y, Gao Y, Zhang X, Wang X, Mou L, Duan L, He X, Mei Y, Zhang JZ. A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation. Journal of Molecular Modeling. 19: 3647-57. PMID 23765039 DOI: 10.1007/S00894-013-1879-8 |
0.341 |
|
2013 |
Hirata S, He X. On the Kohn-Luttinger conundrum. The Journal of Chemical Physics. 138: 204112. PMID 23742459 DOI: 10.1063/1.4807496 |
0.516 |
|
2013 |
Liu J, He X, Zhang JZ. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization. Journal of Chemical Information and Modeling. 53: 1306-14. PMID 23651068 DOI: 10.1021/Ci400067C |
0.314 |
|
2013 |
Wang X, He X, Zhang JZ. Predicting mutation-induced Stark shifts in the active site of a protein with a polarized force field. The Journal of Physical Chemistry. A. 117: 6015-23. PMID 23517423 DOI: 10.1021/Jp312063H |
0.315 |
|
2013 |
Wang X, Liu J, Zhang JZ, He X. Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy. The Journal of Physical Chemistry. A. 117: 7149-61. PMID 23452268 DOI: 10.1021/Jp400779T |
0.421 |
|
2012 |
He X, Sode O, Xantheas SS, Hirata S. Second-order many-body perturbation study of ice Ih. The Journal of Chemical Physics. 137: 204505. PMID 23206017 DOI: 10.1063/1.4767898 |
0.76 |
|
2012 |
Zhu T, He X, Zhang JZ. Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation. Physical Chemistry Chemical Physics : Pccp. 14: 7837-45. PMID 22314755 DOI: 10.1039/C2Cp23746F |
0.384 |
|
2011 |
Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Kennedy MR, Sherrill CD, Merz KM. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes. Journal of Chemical Theory and Computation. 7: 790-797. PMID 21666841 DOI: 10.1021/Ct100563B |
0.33 |
|
2011 |
Faver JC, Benson ML, He X, Roberts BP, Wang B, Marshall MS, Sherrill CD, Merz KM. The energy computation paradox and ab initio protein folding. Plos One. 6: e18868. PMID 21541343 DOI: 10.1371/Journal.Pone.0018868 |
0.336 |
|
2010 |
He X, Merz KM. Divide and conquer hartree-fock calculations on proteins Journal of Chemical Theory and Computation. 6: 405-411. PMID 20401160 DOI: 10.1021/Ct9006635 |
0.338 |
|
2009 |
He X, Fusti-Molnar L, Merz KM. Accurate benchmark calculations on the gas-phase basicities of small molecules. Journal of Physical Chemistry A. 113: 10096-10103. PMID 19694482 DOI: 10.1021/Jp904423R |
0.379 |
|
2009 |
Molnar LF, He X, Wang B, Merz KM. Further analysis and comparative study of intermolecular interactions using dimers from the S22 database. The Journal of Chemical Physics. 131: 065102. PMID 19691412 DOI: 10.1063/1.3173809 |
0.36 |
|
2009 |
He X, Wang B, Merz KM. Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach. Journal of Physical Chemistry B. 113: 10380-10388. PMID 19575540 DOI: 10.1021/Jp901992P |
0.381 |
|
2009 |
Li X, He X, Wang B, Merz K. Conformational variability of benzamidinium-based inhibitors. Journal of the American Chemical Society. 131: 7742-54. PMID 19435349 DOI: 10.1021/Ja9010833 |
0.338 |
|
2009 |
He X, Fusti-Molnar L, Cui G, Merz KM. Importance of dispersion and electron correlation in ab initio protein folding. The Journal of Physical Chemistry. B. 113: 5290-300. PMID 19320454 DOI: 10.1021/Jp8106952 |
0.37 |
|
2006 |
He X, Zhang JZ. The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy. The Journal of Chemical Physics. 124: 184703. PMID 16709127 DOI: 10.1063/1.2194535 |
0.394 |
|
2005 |
He X, Mei Y, Xiang Y, Zhang DW, Zhang JZ. Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations. Proteins. 61: 423-32. PMID 16114038 DOI: 10.1002/Prot.20578 |
0.329 |
|
2005 |
He X, Zhang JZ. A new method for direct calculation of total energy of protein. The Journal of Chemical Physics. 122: 31103. PMID 15740185 DOI: 10.1063/1.1849132 |
0.389 |
|
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