Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding
暂无分享,去创建一个
Adrian J Mulholland | Xinglong Zhang | Frederick R Manby | Simon J Bennie | Simon J. Bennie | David R Glowacki | Marc W van der Kamp | M. W. van der Kamp | A. Mulholland | F. Manby | Xinglong Zhang | D. Glowacki | S. Bennie
[1] Frederick R. Manby,et al. A Simple, Exact Density-Functional-Theory Embedding Scheme , 2012, Journal of chemical theory and computation.
[2] David Gottlieb,et al. Mechanism of Action , 2012, Antibiotics.
[3] Adrian J Mulholland,et al. High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase. , 2008, Chemical communications.
[4] R. Peters. Croonian Lecture - Lethal synthesis , 1952, Proceedings of the Royal Society of London. Series B - Biological Sciences.
[5] Adrian J Mulholland,et al. Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase. , 2010, The journal of physical chemistry. B.
[6] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[7] Adrian J Mulholland,et al. "Lethal synthesis" of fluorocitrate by citrate synthase explained through QM/MM modeling. , 2011, Angewandte Chemie.
[8] Frederick R Manby,et al. Accurate basis set truncation for wavefunction embedding. , 2013, The Journal of chemical physics.
[9] D. Clarke. Fluoroacetate and fluorocitrate: Mechanism of action , 1991, Neurochemical Research.
[10] R. Peters,et al. Biochemistry of fluoroacetate poisoning. The isolation and some properties of the fluorotricarboxylic acid inhibitor of citrate metabolism , 1953, Proceedings of the Royal Society of London. Series B - Biological Sciences.
[11] C. Stout,et al. The reaction of fluorocitrate with aconitase and the crystal structure of the enzyme-inhibitor complex. , 1996, Proceedings of the National Academy of Sciences of the United States of America.
[12] M. W. van der Kamp,et al. Substrate polarization in enzyme catalysis: QM/MM analysis of the effect of oxaloacetate polarization on acetyl‐CoA enolization in citrate synthase , 2007, Proteins.
[13] Simon J. Bennie,et al. A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase. , 2016, Journal of chemical theory and computation.
[14] György G. Ferenczy,et al. Exact density functional and wave function embedding schemes based on orbital localization , 2016 .
[15] E. Kun,et al. STUDIES WITH SPECIFIC ENZYME INHIBITORS. IX. SELECTIVE INHIBITORY EFFECTS OF SUBSTRATE ANALOGUES ON THE CATALYTIC ACTIVITY OF CRYSTALLINE GLUTAMATE DEHYDROGENASE. , 1965, The Journal of biological chemistry.
[16] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[17] V. Barone,et al. Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .
[18] Frederick R Manby,et al. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set. , 2015, The Journal of chemical physics.
[19] J. Cizek,et al. Perspective on "On the correlation problern in atomic and molecular systems. Calculation of wavefunction components in UrseH-type expansion using quantum-field theoretical methods" , 2000 .
[20] S. Grimme. Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies , 2003 .
[21] S J Remington,et al. 1.9-A structures of ternary complexes of citrate synthase with D- and L-malate: mechanistic implications. , 1991, Biochemistry.
[22] Adrian J Mulholland,et al. High-accuracy computation of reaction barriers in enzymes. , 2006, Angewandte Chemie.
[23] Jan Andzelm,et al. Gaussian Basis Sets for Molecular Calculations , 2012 .
[24] P. Hohenberg,et al. Inhomogeneous electron gas , 1964 .
[25] J. Åqvist,et al. Enzyme catalysis by entropy without Circe effect , 2016, Proceedings of the National Academy of Sciences.
[26] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[27] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[28] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[29] Adrian J. Mulholland,et al. Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis , 2014, ACS chemical biology.
[30] Frederick R Manby,et al. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions. , 2014, The Journal of chemical physics.
[31] Martin Schütz,et al. Molpro: a general‐purpose quantum chemistry program package , 2012 .
[32] P. Srere. The citrate enzymes: their structures, mechanisms, and biological functions. , 1972, Current topics in cellular regulation.
[33] R. Peters. Lethal synthesis. , 1970, Bibliotheca nutritio et dieta.
[34] W. Stallings,et al. Absolute configuration of the isomer of fluorocitrate that inhibits aconitase. , 1980, Archives of biochemistry and biophysics.
[35] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[36] Christoph R. Jacob,et al. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems , 2012 .
[37] A. Becke. A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .
[38] Walter Thiel,et al. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. , 2008, The Journal of chemical physics.
[39] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[40] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton , 1993 .
[41] H. Rzepa,et al. Stereospecific control of the citrate synthase mediated synthesis of (2R,3R)-3-fluorocitrate by the relative stabilities of the intermediate fluoroenolates , 1994 .