-
1
-
-
33750993802
-
High-Accuracy Computation of Reaction Barriers in Enzymes
-
Claeyssens F, Harvey J, Manby F, Mata R, Mulholland A, et al. (2006) High-Accuracy Computation of Reaction Barriers in Enzymes. Angewandte Chemie 118: 7010-7013.
-
(2006)
Angewandte Chemie
, vol.118
, pp. 7010-7013
-
-
Claeyssens, F.1
Harvey, J.2
Manby, F.3
Mata, R.4
Mulholland, A.5
-
2
-
-
65249157950
-
Mechanism of cdc25b phosphatase with the small molecule substrate p-nitrophenyl phosphate from qm/mm-mfep calculations
-
Parks J, Hu H, Rudolph J, Yang W, (2009) Mechanism of cdc25b phosphatase with the small molecule substrate p-nitrophenyl phosphate from qm/mm-mfep calculations. The Journal of Physical Chemistry B 113: 5217-5224.
-
(2009)
The Journal of Physical Chemistry B
, vol.113
, pp. 5217-5224
-
-
Parks, J.1
Hu, H.2
Rudolph, J.3
Yang, W.4
-
3
-
-
70350398133
-
High level qm/mm modeling of the formation of the tetrahedral intermediate in the acylation of wild type and k73a mutant tem-1 class a β- lactamase
-
Hermann J, Pradon J, Harvey J, Mulholland A, (2009) High level qm/mm modeling of the formation of the tetrahedral intermediate in the acylation of wild type and k73a mutant tem-1 class a β- lactamase. The Journal of Physical Chemistry A 113: 11984-11994.
-
(2009)
The Journal of Physical Chemistry A
, vol.113
, pp. 11984-11994
-
-
Hermann, J.1
Pradon, J.2
Harvey, J.3
Mulholland, A.4
-
4
-
-
1542378733
-
Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems
-
Noodleman L, Lovell T, Han W, Li J, Himo F, (2004) Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. Chemical reviews 104: 459-508.
-
(2004)
Chemical Reviews
, vol.104
, pp. 459-508
-
-
Noodleman, L.1
Lovell, T.2
Han, W.3
Li, J.4
Himo, F.5
-
5
-
-
80051810428
-
Amidases have a hydrogen bond that facilitates nitrogen inversion, but esterases have not
-
Syrén P, Hult K, (2011) Amidases have a hydrogen bond that facilitates nitrogen inversion, but esterases have not. ChemCatChem 3: 853-860.
-
(2011)
ChemCatChem
, vol.3
, pp. 853-860
-
-
Syrén, P.1
Hult, K.2
-
7
-
-
77949275172
-
Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome p450cam: a quantum mechanical/molecular mechanical study
-
Altarsha M, Benighaus T, Kumar D, Thiel W, (2010) Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome p450cam: a quantum mechanical/molecular mechanical study. Journal of Biological Inorganic Chemistry 15: 361-372.
-
(2010)
Journal of Biological Inorganic Chemistry
, vol.15
, pp. 361-372
-
-
Altarsha, M.1
Benighaus, T.2
Kumar, D.3
Thiel, W.4
-
8
-
-
21244497608
-
Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (qm/mm) methods for studying enzymatic catalysis
-
Friesner R, Guallar V, (2005) Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (qm/mm) methods for studying enzymatic catalysis. Annu Rev Phys Chem 56: 389-427.
-
(2005)
Annu Rev Phys Chem
, vol.56
, pp. 389-427
-
-
Friesner, R.1
Guallar, V.2
-
9
-
-
84961980743
-
Cosmo: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt A, Schüürmann G, (1993) Cosmo: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc, Perkin Trans 2: 799-805.
-
(1993)
J Chem Soc, Perkin Trans
, vol.2
, pp. 799-805
-
-
Klamt, A.1
Schüürmann, G.2
-
10
-
-
35448937584
-
Optimization of parameters for semiempirical methods v: Modification of nddo approximations and application to 70 elements
-
Stewart J, (2007) Optimization of parameters for semiempirical methods v: Modification of nddo approximations and application to 70 elements. Journal of Molecular Modeling 13: 1173-1213.
-
(2007)
Journal of Molecular Modeling
, vol.13
, pp. 1173-1213
-
-
Stewart, J.1
-
12
-
-
0001131626
-
Application of localized molecular orbitals to the solution of semiempirical selfconsistent field equations
-
Stewart J, (1996) Application of localized molecular orbitals to the solution of semiempirical selfconsistent field equations. International Journal of Quantum Chemistry 58: 133-146.
-
(1996)
International Journal of Quantum Chemistry
, vol.58
, pp. 133-146
-
-
Stewart, J.1
-
13
-
-
0842341771
-
Development and use of quantum mechanical molecular models. 76. am1: a new general purpose quantum mechanical molecular model
-
Dewar M, Zoebisch E, Healy E, Stewart J, (1985) Development and use of quantum mechanical molecular models. 76. am1: a new general purpose quantum mechanical molecular model. Journal of the American Chemical Society 107: 3902-3909.
-
(1985)
Journal of the American Chemical Society
, vol.107
, pp. 3902-3909
-
-
Dewar, M.1
Zoebisch, E.2
Healy, E.3
Stewart, J.4
-
14
-
-
84988129057
-
Optimization of parameters for semiempirical methods i. method
-
Stewart J, (1989) Optimization of parameters for semiempirical methods i. method. Journal of Computational Chemistry 10: 209-220.
-
(1989)
Journal of Computational Chemistry
, vol.10
, pp. 209-220
-
-
Stewart, J.1
-
15
-
-
33745597056
-
RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I
-
Rocha G, Freire R, Simas A, Stewart J, (2006) RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. Journal of Computational Chemistry 27: 1101-1111.
-
(2006)
Journal of Computational Chemistry
, vol.27
, pp. 1101-1111
-
-
Rocha, G.1
Freire, R.2
Simas, A.3
Stewart, J.4
-
16
-
-
84893169025
-
General atomic and molecular electronic structure system
-
Schmidt M, Baldridge K, Boatz J, Elbert S, Gordon M, et al. (1993) General atomic and molecular electronic structure system. Journal of Computational Chemistry 14: 1347-1363.
-
(1993)
Journal of Computational Chemistry
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.1
Baldridge, K.2
Boatz, J.3
Elbert, S.4
Gordon, M.5
-
17
-
-
24444468650
-
Ground states of molecules. 38. the mndo method. approximations and parameters
-
Dewar M, Thiel W, (1977) Ground states of molecules. 38. the mndo method. approximations and parameters. Journal of the American Chemical Society 99: 4899-4907.
-
(1977)
Journal of the American Chemical Society
, vol.99
, pp. 4899-4907
-
-
Dewar, M.1
Thiel, W.2
-
19
-
-
0029417196
-
Crystallographic and molecular-modeling studies of lipase b from candida antarctica reveal a stereospecificity pocket for secondary alcohols
-
Uppenberg J, Oehrner N, Norin M, Hult K, Kleywegt G, et al. (1995) Crystallographic and molecular-modeling studies of lipase b from candida antarctica reveal a stereospecificity pocket for secondary alcohols. Biochemistry 34: 16838-16851.
-
(1995)
Biochemistry
, vol.34
, pp. 16838-16851
-
-
Uppenberg, J.1
Oehrner, N.2
Norin, M.3
Hult, K.4
Kleywegt, G.5
-
20
-
-
80755155947
-
Assessment of popular dft and semiempirical molecular orbital techniques for calculating relative transition state energies and kinetic product distributions in enantioselective organocatalytic reactions
-
Schenker S, Schneider C, Tsogoeva S, Clark T, (2011) Assessment of popular dft and semiempirical molecular orbital techniques for calculating relative transition state energies and kinetic product distributions in enantioselective organocatalytic reactions. Journal of Chemical Theory and Computation.
-
(2011)
Journal of Chemical Theory and Computation
-
-
Schenker, S.1
Schneider, C.2
Tsogoeva, S.3
Clark, T.4
-
21
-
-
67349218843
-
Application of the pm6 method to modeling proteins
-
Stewart J, (2009) Application of the pm6 method to modeling proteins. Journal of molecular modeling 15: 765-805.
-
(2009)
Journal of Molecular Modeling
, vol.15
, pp. 765-805
-
-
Stewart, J.1
-
22
-
-
0141732211
-
Theoretical perspectives on the reaction mechanism of serine proteases: the reaction free energy profiles of the acylation process
-
Ishida T, Kato S, (2003) Theoretical perspectives on the reaction mechanism of serine proteases: the reaction free energy profiles of the acylation process. Journal of the American Chemical Society 125: 12035-12048.
-
(2003)
Journal of the American Chemical Society
, vol.125
, pp. 12035-12048
-
-
Ishida, T.1
Kato, S.2
-
24
-
-
0036251380
-
Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy
-
Li H, Jensen J, (2002) Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 107: 211-219.
-
(2002)
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
, vol.107
, pp. 211-219
-
-
Li, H.1
Jensen, J.2
-
25
-
-
84871309560
-
-
The PyMOL Molecular Graphics System, Schrödinger LLC (2010)
-
The PyMOL Molecular Graphics System, Schrödinger LLC (2010).
-
-
-
-
26
-
-
79960258119
-
Improved treatment of ligands and coupling effects in empirical calculation and rationalization of p k a values
-
Søndergaard C, Olsson M, Rostkowski M, Jensen J, (2011) Improved treatment of ligands and coupling effects in empirical calculation and rationalization of p k a values. Journal of Chemical Theory and Computation 7: 2284-2295.
-
(2011)
Journal of Chemical Theory and Computation
, vol.7
, pp. 2284-2295
-
-
Søndergaard, C.1
Olsson, M.2
Rostkowski, M.3
Jensen, J.4
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