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Yingkai Zhang, Ph.D. - Publications

Affiliations: 
Chemistry New York University, New York, NY, United States 
Area:
Enzyme simulations
Website:
http://www.nyu.edu/projects/yzhang/

82 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Torner JM, Yang Y, Rooklin D, Zhang Y, Arora PS. Identification of Secondary Binding Sites on Protein Surfaces for Rational Elaboration of Synthetic Protein Mimics. Acs Chemical Biology. PMID 34228913 DOI: 10.1021/acschembio.1c00418  0.773
2020 Du J, Li W, Liu B, Zhang Y, Yu J, Hou X, Fang H. An in silico mechanistic insight into HDAC8 activation facilitates the discovery of new small-molecule activators. Bioorganic & Medicinal Chemistry. 28: 115607. PMID 32690262 DOI: 10.1016/J.Bmc.2020.115607  0.361
2020 Liu X, Zhao J, Zhang Y, Ubarretxena-Belandia I, Forth S, Lieberman RL, Wang C. Substrate-Enzyme Interactions in Intramembrane Proteolysis: γ-Secretase as the Prototype. Frontiers in Molecular Neuroscience. 13: 65. PMID 32508589 DOI: 10.3389/Fnmol.2020.00065  0.375
2020 Sadek J, Wuo MG, Rooklin D, Hauenstein A, Hong SH, Gautam A, Wu H, Zhang Y, Cesarman E, Arora PS. Modulation of virus-induced NF-κB signaling by NEMO coiled coil mimics. Nature Communications. 11: 1786. PMID 32286300 DOI: 10.1038/S41467-020-15576-3  0.766
2020 Hou X, Sun JP, Ge L, Liang X, Li K, Zhang Y, Fang H. Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets. European Journal of Medicinal Chemistry. 190: 112131. PMID 32078861 DOI: 10.1016/J.Ejmech.2020.112131  0.385
2020 Katigbak J, Li H, Rooklin DW, Zhang Y. AlphaSpace 2.0: Representing Concave Biomolecular Surfaces using Beta-Clusters. Journal of Chemical Information and Modeling. PMID 31995373 DOI: 10.1021/Acs.Jcim.9B00652  0.752
2020 Chen L, Marsiglia WM, Chen H, Katigbak J, Erdjument-Bromage H, Kemble DJ, Fu L, Ma J, Sun G, Zhang Y, Liang G, Neubert TA, Li X, Traaseth NJ, Mohammadi M. Molecular basis for receptor tyrosine kinase A-loop tyrosine transphosphorylation. Nature Chemical Biology. PMID 31959966 DOI: 10.1038/S41589-019-0455-7  0.324
2019 Marsiglia WM, Katigbak J, Zheng S, Mohammadi M, Zhang Y, Traaseth NJ. A Conserved Allosteric Pathway in Tyrosine Kinase Regulation. Structure (London, England : 1993). PMID 31204250 DOI: 10.1016/J.Str.2019.05.002  0.314
2019 Lu J, Wang C, Zhang Y. Predicting Molecular Energy using Force-Field Optimized Geometries and Atomic Vector Representations Learned from Improved Deep Tensor Neural Network. Journal of Chemical Theory and Computation. PMID 31142110 DOI: 10.1021/Acs.Jctc.9B00001  0.318
2019 Li K, Hou X, Li R, Bi W, Yang F, Chen X, Xiao P, Liu T, Lu T, Zhou Y, Tian Z, Shen Y, Zhang Y, Wang J, Fang H, et al. Identification and structure-function analyses of an allosteric inhibitor of the tyrosine phosphatase PTPN22. The Journal of Biological Chemistry. PMID 30979725 DOI: 10.1074/Jbc.Ra118.007129  0.352
2018 Lei J, Sheng G, Cheung PP, Wang S, Li Y, Gao X, Zhang Y, Wang Y, Huang X. Two symmetric arginine residues play distinct roles in Argonaute DNA guide strand-mediated DNA target cleavage. Proceedings of the National Academy of Sciences of the United States of America. PMID 30591565 DOI: 10.1073/Pnas.1817041116  0.312
2018 Hou X, Rooklin DW, Yang D, Liang X, Li K, Lu J, Wang C, Xiao P, Zhang Y, Sun JP, Fang H. Computational strategy for bound state structure prediction in structure-based virtual screening: a case study of protein tyrosine phosphatase receptor type O inhibitors. Journal of Chemical Information and Modeling. PMID 30299094 DOI: 10.1021/Acs.Jcim.8B00548  0.785
2017 Rooklin D, Modell AE, Li H, Berdan V, Arora PS, Zhang Y. Targeting Unoccupied Surfaces on Protein-Protein Interfaces. Journal of the American Chemical Society. PMID 28759230 DOI: 10.1021/Jacs.7B05960  0.768
2016 Hou X, Rooklin D, Fang H, Zhang Y. Resveratrol serves as a protein-substrate interaction stabilizer in human SIRT1 activation. Scientific Reports. 6: 38186. PMID 27901083 DOI: 10.1038/Srep38186  0.782
2016 Zhou Y, Wang S, Li Y, Zhang Y. Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions. Methods in Enzymology. 577: 105-18. PMID 27498636 DOI: 10.1016/Bs.Mie.2016.05.013  0.641
2016 Zhou Y, Xie D, Zhang Y. Amide Rotation Hindrance Predicts Proteolytic Resistance of Cystine-Knot Peptides. The Journal of Physical Chemistry Letters. PMID 26958702 DOI: 10.1021/Acs.Jpclett.6B00373  0.568
2015 Gong W, Wu R, Zhang Y. Thiol versus hydroxamate as zinc binding group in HDAC inhibition: An Ab initio QM/MM molecular dynamics study. Journal of Computational Chemistry. PMID 26452222 DOI: 10.1002/Jcc.24203  0.411
2015 Rooklin D, Wang C, Katigbak J, Arora PS, Zhang Y. AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein-Protein Interaction Interfaces. Journal of Chemical Information and Modeling. 55: 1585-99. PMID 26225450 DOI: 10.1021/Acs.Jcim.5B00103  0.768
2015 Zhou J, Li M, Chen N, Wang S, Luo HB, Zhang Y, Wu R. Computational design of a time-dependent histone deacetylase 2 selective inhibitor. Acs Chemical Biology. 10: 687-92. PMID 25546141 DOI: 10.1021/Cb500767C  0.326
2015 Lei J, Zhou Y, Xie D, Zhang Y. Mechanistic insights into a classic wonder drug--aspirin. Journal of the American Chemical Society. 137: 70-3. PMID 25514511 DOI: 10.1021/Ja5112964  0.5
2014 Xiao X, Kallenbach N, Zhang Y. Peptide Conformation Analysis Using an Integrated Bayesian Approach. Journal of Chemical Theory and Computation. 10: 4152-4159. PMID 25221447 DOI: 10.1021/Ct500433D  0.556
2014 Zhou N, Lu Z, Wu Q, Zhang Y. Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis. The Journal of Chemical Physics. 140: 214117. PMID 24908000 DOI: 10.1063/1.4881255  0.661
2014 Sirin GS, Zhang Y. How is acetylcholinesterase phosphonylated by soman? An ab initio QM/MM molecular dynamics study. The Journal of Physical Chemistry. A. 118: 9132-9. PMID 24786171 DOI: 10.1021/Jp502712D  0.776
2013 Cai Y, Zheng H, Ding S, Kropachev K, Schwaid AG, Tang Y, Mu H, Wang S, Geacintov NE, Zhang Y, Broyde S. Free energy profiles of base flipping in intercalative polycyclic aromatic hydrocarbon-damaged DNA duplexes: energetic and structural relationships to nucleotide excision repair susceptibility. Chemical Research in Toxicology. 26: 1115-25. PMID 23758590 DOI: 10.1021/Tx400156A  0.54
2013 Shi Y, Zhou Y, Wang S, Zhang Y. Sirtuin Deacetylation Mechanism and Catalytic Role of the Dynamic Cofactor Binding Loop. The Journal of Physical Chemistry Letters. 4: 491-495. PMID 23585919 DOI: 10.1021/Jz302015S  0.44
2013 Yang J, Lior-Hoffmann L, Wang S, Zhang Y, Broyde S. DNA cytosine methylation: structural and thermodynamic characterization of the epigenetic marking mechanism. Biochemistry. 52: 2828-38. PMID 23528166 DOI: 10.1021/Bi400163K  0.39
2012 Sirin GS, Zhou Y, Lior-Hoffmann L, Wang S, Zhang Y. Aging mechanism of soman inhibited acetylcholinesterase. The Journal of Physical Chemistry. B. 116: 12199-207. PMID 22984913 DOI: 10.1021/Jp307790V  0.77
2012 Rooklin DW, Lu M, Zhang Y. Revelation of a catalytic calcium-binding site elucidates unusual metal dependence of a human apyrase. Journal of the American Chemical Society. 134: 15595-603. PMID 22928549 DOI: 10.1021/Ja307267Y  0.778
2012 Lior-Hoffmann L, Wang L, Wang S, Geacintov NE, Broyde S, Zhang Y. Preferred WMSA catalytic mechanism of the nucleotidyl transfer reaction in human DNA polymerase κ elucidates error-free bypass of a bulky DNA lesion. Nucleic Acids Research. 40: 9193-205. PMID 22772988 DOI: 10.1093/Nar/Gks653  0.347
2012 Zhou Y, Moin SM, Urban S, Zhang Y. An internal water-retention site in the rhomboid intramembrane protease GlpG ensures catalytic efficiency. Structure (London, England : 1993). 20: 1255-63. PMID 22705210 DOI: 10.1016/J.Str.2012.04.022  0.324
2012 Wu R, Gong W, Liu T, Zhang Y, Cao Z. QM/MM molecular dynamics study of purine-specific nucleoside hydrolase. The Journal of Physical Chemistry. B. 116: 1984-91. PMID 22257300 DOI: 10.1021/Jp211403J  0.394
2011 Lu Z, Zhou N, Wu Q, Zhang Y. Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development. Journal of Chemical Theory and Computation. 7: 4038-4049. PMID 22267958 DOI: 10.1021/Ct2003226  0.666
2011 Ke Z, Smith GK, Zhang Y, Guo H. Molecular mechanism for eliminylation, a newly discovered post-translational modification. Journal of the American Chemical Society. 133: 11103-5. PMID 21710993 DOI: 10.1021/Ja204378Q  0.483
2011 Wu R, Lu Z, Cao Z, Zhang Y. A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins. Journal of Chemical Theory and Computation. 7: 433-443. PMID 21552372 DOI: 10.1021/Ct100525R  0.516
2011 Wu R, Lu Z, Cao Z, Zhang Y. Zinc chelation with hydroxamate in histone deacetylases modulated by water access to the linker binding channel. Journal of the American Chemical Society. 133: 6110-3. PMID 21456530 DOI: 10.1021/Ja111104P  0.51
2011 Ke Z, Guo H, Xie D, Wang S, Zhang Y. Ab initio QM/MM free-energy studies of arginine deiminase catalysis: the protonation state of the Cys nucleophile. The Journal of Physical Chemistry. B. 115: 3725-33. PMID 21395290 DOI: 10.1021/Jp200843S  0.659
2011 Zhou Y, Zhang Y. Serine protease acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate. Chemical Communications (Cambridge, England). 47: 1577-9. PMID 21116528 DOI: 10.1039/C0Cc04112B  0.411
2010 Zheng H, Cai Y, Ding S, Tang Y, Kropachev K, Zhou Y, Wang L, Wang S, Geacintov NE, Zhang Y, Broyde S. Base flipping free energy profiles for damaged and undamaged DNA. Chemical Research in Toxicology. 23: 1868-70. PMID 21090780 DOI: 10.1021/Tx1003613  0.554
2010 Xie HB, Zhou Y, Zhang Y, Johnson JK. Reaction mechanism of monoethanolamine with CO₂ in aqueous solution from molecular modeling. The Journal of Physical Chemistry. A. 114: 11844-52. PMID 20939618 DOI: 10.1021/Jp107516K  0.377
2010 Wu R, Wang S, Zhou N, Cao Z, Zhang Y. A proton-shuttle reaction mechanism for histone deacetylase 8 and the catalytic role of metal ions. Journal of the American Chemical Society. 132: 9471-9. PMID 20568751 DOI: 10.1021/Ja103932D  0.544
2010 Zhou Y, Wang S, Zhang Y. Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 114: 8817-25. PMID 20550161 DOI: 10.1021/Jp104258D  0.401
2009 Wu R, Hu P, Wang S, Cao Z, Zhang Y. Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study. Journal of Chemical Theory and Computation. 6: 337. PMID 20161624 DOI: 10.1021/Ct9005322  0.533
2009 Ke Z, Wang S, Xie D, Zhang Y. Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of the hydrolysis reaction catalyzed by protein arginine deiminase 4. The Journal of Physical Chemistry. B. 113: 16705-10. PMID 20028143 DOI: 10.1021/Jp9080614  0.632
2009 Zheng H, Zhang Y. Introducing sampling entropy in repository based adaptive umbrella sampling. The Journal of Chemical Physics. 131: 214105. PMID 19968335 DOI: 10.1063/1.3267549  0.576
2009 Liu J, Zhang Y, Zhan CG. Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase. The Journal of Physical Chemistry. B. 113: 16226-36. PMID 19924840 DOI: 10.1021/Jp9055335  0.385
2009 Fahie K, Hu P, Swatkoski S, Cotter RJ, Zhang Y, Wolberger C. Side chain specificity of ADP-ribosylation by a sirtuin. The Febs Journal. 276: 7159-76. PMID 19895577 DOI: 10.1111/J.1742-4658.2009.07427.X  0.555
2009 Wu Q, Ayers PW, Zhang Y. Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. The Journal of Chemical Physics. 131: 164112. PMID 19894932 DOI: 10.1063/1.3253797  0.636
2009 Lu Z, Lai J, Zhang Y. Importance of charge independent effects in readout of the trimethyllysine mark by HP1 chromodomain. Journal of the American Chemical Society. 131: 14928-31. PMID 19788305 DOI: 10.1021/Ja904951T  0.499
2009 Ke Z, Zhou Y, Hu P, Wang S, Xie D, Zhang Y. Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 113: 12750-8. PMID 19507815 DOI: 10.1021/Jp903173C  0.706
2009 Zheng H, Wang S, Zhang Y. Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. Journal of Computational Chemistry. 30: 2706-11. PMID 19399770 DOI: 10.1002/Jcc.21296  0.602
2009 Wang L, Broyde S, Zhang Y. Polymerase-tailored variations in the water-mediated and substrate-assisted mechanism for nucleotidyl transfer: insights from a study of T7 DNA polymerase. Journal of Molecular Biology. 389: 787-96. PMID 19389406 DOI: 10.1016/J.Jmb.2009.04.029  0.336
2008 Lu Z, Zhang Y. Interfacing ab initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions. Journal of Chemical Theory and Computation. 4: 1237-48. PMID 19221605 DOI: 10.1021/Ct800116E  0.532
2008 Hu P, Wang S, Zhang Y. Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations. Journal of the American Chemical Society. 130: 16721-8. PMID 19049465 DOI: 10.1021/Ja807269J  0.572
2008 Zheng H, Zhang Y. Determination of free energy profiles by repository based adaptive umbrella sampling: bridging nonequilibrium and quasiequilibrium simulations. The Journal of Chemical Physics. 128: 204106. PMID 18513009 DOI: 10.1063/1.2920476  0.587
2008 Hu P, Wang S, Zhang Y. How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations. Journal of the American Chemical Society. 130: 3806-13. PMID 18311969 DOI: 10.1021/Ja075896N  0.531
2007 Liu Z, Young AW, Hu P, Rice AJ, Zhou C, Zhang Y, Kallenbach NR. Tuning the membrane selectivity of antimicrobial peptides by using multivalent design. Chembiochem : a European Journal of Chemical Biology. 8: 2063-5. PMID 17924379 DOI: 10.1002/Cbic.200700502  0.412
2007 Wang S, Hu P, Zhang Y. Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9. The Journal of Physical Chemistry. B. 111: 3758-64. PMID 17388541 DOI: 10.1021/Jp067147I  0.553
2007 Wang L, Yu X, Hu P, Broyde S, Zhang Y. A water-mediated and substrate-assisted catalytic mechanism for Sulfolobus solfataricus DNA polymerase IV. Journal of the American Chemical Society. 129: 4731-7. PMID 17375926 DOI: 10.1021/Ja068821C  0.521
2006 Corminboeuf C, Hu P, Tuckerman ME, Zhang Y. Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein Journal of the American Chemical Society. 128: 4530-4531. PMID 16594663 DOI: 10.1021/Ja0600882  0.527
2006 Cheng Y, Zhang Y, McCammon JA. How does activation loop phosphorylation modulate catalytic activity in the cAMP-dependent protein kinase: a theoretical study. Protein Science : a Publication of the Protein Society. 15: 672-83. PMID 16522793 DOI: 10.1110/Ps.051852306  0.652
2006 Hu P, Zhang Y. Catalytic mechanism and product specificity of the histone lysine methyltransferase SET7/9: an ab initio QM/MM-FE study with multiple initial structures. Journal of the American Chemical Society. 128: 1272-8. PMID 16433545 DOI: 10.1021/Ja056153+  0.545
2005 Wong CF, Kua J, Zhang Y, Straatsma TP, McCammon JA. Molecular docking of balanol to dynamics snapshots of protein kinase A. Proteins. 61: 850-8. PMID 16245317 DOI: 10.1002/Prot.20688  0.698
2005 Chen X, Zhang Y, Zhang JZ. An efficient approach for ab initio energy calculation of biopolymers. The Journal of Chemical Physics. 122: 184105. PMID 15918692 DOI: 10.1063/1.1897382  0.333
2005 Cheng Y, Zhang Y, McCammon JA. How does the cAMP-dependent protein kinase catalyze the phosphorylation reaction: an ab initio QM/MM study. Journal of the American Chemical Society. 127: 1553-62. PMID 15686389 DOI: 10.1021/Ja0464084  0.671
2005 Zhang Y. Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods. The Journal of Chemical Physics. 122: 024114. PMID 15638579 DOI: 10.1063/1.1834899  0.322
2005 Zhang Y. Pseudobond ab initio QM/MM approach and its applications to enzyme reactions Theoretical Chemistry Accounts. 116: 43-50. DOI: 10.1007/S00214-005-0008-X  0.348
2004 Gao AM, Zhang DW, Zhang JZ, Zhang Y. An efficient linear scaling method for ab initio calculation of electron density of proteins Chemical Physics Letters. 394: 293-297. DOI: 10.1016/J.Cplett.2004.06.137  0.326
2003 Kua J, Zhang Y, Eslami AC, Butler JR, McCammon JA. Studying the roles of W86, E202, and Y337 in binding of acetylcholine to acetylcholinesterase using a combined molecular dynamics and multiple docking approach. Protein Science : a Publication of the Protein Society. 12: 2675-84. PMID 14627729 DOI: 10.1110/Ps.03318603  0.517
2003 Cisneros GA, Liu H, Zhang Y, Yang W. Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase. Journal of the American Chemical Society. 125: 10384-93. PMID 12926963 DOI: 10.1021/Ja029672A  0.71
2003 Zhang Y, McCammon JA. Studying the affinity and kinetics of molecular association with molecular-dynamics simulation Journal of Chemical Physics. 118: 1821-1827. DOI: 10.1063/1.1530162  0.499
2003 Zhang Y, Kua J, McCammon JA. Influence of Structural Fluctuation on Enzyme Reaction Energy Barriers in Combined Quantum Mechanical/Molecular Mechanical Studies The Journal of Physical Chemistry B. 107: 4459-4463. DOI: 10.1021/Jp022525E  0.548
2002 Zhang Y, Kua J, McCammon JA. Role of the catalytic triad and oxyanion hole in acetylcholinesterase catalysis: an ab initio QM/MM study. Journal of the American Chemical Society. 124: 10572-7. PMID 12197759 DOI: 10.1021/Ja020243M  0.526
2002 Kua J, Zhang Y, McCammon JA. Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach. Journal of the American Chemical Society. 124: 8260-7. PMID 12105904 DOI: 10.1021/Ja020429L  0.542
2000 Yang W, Zhang Y, Ayers PW. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory Physical Review Letters. 84: 5172-5. PMID 10990895 DOI: 10.1103/Physrevlett.84.5172  0.612
2000 Zhang Y, Liu H, Yang W. Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combinedab initioQM/MM potential energy surface The Journal of Chemical Physics. 112: 3483-3492. DOI: 10.1063/1.480503  0.541
2000 Liu H, Zhang Y, Yang W. How Is the Active Site of Enolase Organized To Catalyze Two Different Reaction Steps? Journal of the American Chemical Society. 122: 6560-6570. DOI: 10.1021/Ja9936619  0.561
2000 Zhang Y, Yang W. Perspective on "Density-functional theory for fractional particle number: derivative discontinuities of the energy" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 346-348. DOI: 10.1007/978-3-662-10421-7_57  0.488
2000 Enkvist C, Zhang Y, Yang W. Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional International Journal of Quantum Chemistry. 79: 325-329. DOI: 10.1002/1097-461X(2000)79:5<325::Aid-Qua6>3.0.Co;2-B  0.501
1999 Zhang Y, Lee T, Yang W. A pseudobond approach to combining quantum mechanical and molecular mechanical methods The Journal of Chemical Physics. 110: 46-54. DOI: 10.1063/1.478083  0.538
1998 Zhang Y, Yang W. Comment on “Generalized Gradient Approximation Made Simple” Physical Review Letters. 80: 890-890. DOI: 10.1103/Physrevlett.80.890  0.424
1998 Zhang Y, Yang W. A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons The Journal of Chemical Physics. 109: 2604-2608. DOI: 10.1063/1.476859  0.487
1997 Zhang Y, Pan W, Yang W. Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional The Journal of Chemical Physics. 107: 7921-7925. DOI: 10.1063/1.475105  0.528
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