-
1
-
-
18744371588
-
Molecular dynamics and protein function
-
Karplus, M., and J. Kuriyan. 2005. Molecular dynamics and protein function. Proc. Natl. Acad. Sci. USA. 102:6679-6685.
-
(2005)
Proc. Natl. Acad. Sci. USA
, vol.102
, pp. 6679-6685
-
-
Karplus, M.1
Kuriyan, J.2
-
2
-
-
33645789373
-
The Fe-CO bond energy in myoglobin: A QM/MM study of the effect of tertiary structure
-
Strickland, N., A. J. Mulholland, and J. N. Harvey. 2006. The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure. Biophys. J. 90:L27-L29.
-
(2006)
Biophys. J
, vol.90
-
-
Strickland, N.1
Mulholland, A.J.2
Harvey, J.N.3
-
3
-
-
2942739060
-
Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase
-
Ranaghan, K. E., and A. J. Mulholland. 2004. Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase. Chem. Commun. 10:1238-1239.
-
(2004)
Chem. Commun
, vol.10
, pp. 1238-1239
-
-
Ranaghan, K.E.1
Mulholland, A.J.2
-
4
-
-
27144494583
-
Modelling enzyme reaction mechanisms, specificity and catalysis
-
Mulholland, A. J. 2005. Modelling enzyme reaction mechanisms, specificity and catalysis. Drug Discov. Today. 10:1393-1402.
-
(2005)
Drug Discov. Today
, vol.10
, pp. 1393-1402
-
-
Mulholland, A.J.1
-
5
-
-
25444523794
-
QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation
-
Lodola, A., M. Mor, J. C. Hermann, G. Tarzia, D. Piomelli, and A. J. Mulholland. 2005. QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation. Chem. Commun. 35:4399-4401.
-
(2005)
Chem. Commun
, vol.35
, pp. 4399-4401
-
-
Lodola, A.1
Mor, M.2
Hermann, J.C.3
Tarzia, G.4
Piomelli, D.5
Mulholland, A.J.6
-
6
-
-
0038016725
-
Influence of structural fluctuation on enzyme reaction energy barriers in combined quantum mechanical/molecular mechanical studies
-
Zhang, Y., J. Kua, and J. A. McCammon. 2003. Influence of structural fluctuation on enzyme reaction energy barriers in combined quantum mechanical/molecular mechanical studies. J. Phys. Chem. B. 107:4459-4463.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 4459-4463
-
-
Zhang, Y.1
Kua, J.2
McCammon, J.A.3
-
7
-
-
0242268553
-
The molecular logic of endocannabinoid signalling
-
Piomelli, D. 2003. The molecular logic of endocannabinoid signalling. Nat. Rev. Neurosci. 4:873-884.
-
(2003)
Nat. Rev. Neurosci
, vol.4
, pp. 873-884
-
-
Piomelli, D.1
-
8
-
-
84986513644
-
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
-
Field, M. J., P. A. Bash, and M. Karplus. 1990. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. J. Comput. Chem. 11:700-733.
-
(1990)
J. Comput. Chem
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
9
-
-
16244412269
-
Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin
-
Hermann, J. C., C. Hensen, L. Ridder, A. J. Mulholland, and H. D. Holtje. 2005. Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin. J. Am. Chem. Soc. 127:4454-4465.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 4454-4465
-
-
Hermann, J.C.1
Hensen, C.2
Ridder, L.3
Mulholland, A.J.4
Holtje, H.D.5
-
10
-
-
0141887118
-
Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution
-
Rajamany, R., K. J. Naido, and J. Gao. 2003. Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution. J. Comput. Chem. 24:1775-1781.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 1775-1781
-
-
Rajamany, R.1
Naido, K.J.2
Gao, J.3
-
11
-
-
1542554559
-
-
This principle states that the ratio of products formed from several conformations in equilibrium is determined entirely by transition state energies, and not by the populations of the conformations. Seeman, J. I. 1983. Effect of conformational change on reactivity in organic chemistry. Evaluations, applications, and extensions of Curtin-Hammett/Winstein-Holness kinetics. Chem. Rev. 83:83-134
-
This principle states that the ratio of products formed from several conformations in equilibrium is determined entirely by transition state energies, and not by the populations of the conformations. Seeman, J. I. 1983. Effect of conformational change on reactivity in organic chemistry. Evaluations, applications, and extensions of Curtin-Hammett/Winstein-Holness kinetics. Chem. Rev. 83:83-134.
-
-
-
-
12
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
MacKerell, A. D., D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarty, L. Kuchnir, et al. 1998. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. B. 102:3586-3616.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
MacKerell, A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-McCarty, D.11
Kuchnir, L.12
-
13
-
-
33645801770
-
Atomic description of an enzyme reaction dominated by proton tunneling
-
Masgrau, L., A. Roujeinikova, L. O. Johannissen, P. Hothi, J. Basran, K. E. Ranaghan, A. J. Mulholland, M. J. Sutcliffe, N. S. Scrutton, and D. Leys. 2006. Atomic description of an enzyme reaction dominated by proton tunneling. Science. 312:237-241.
-
(2006)
Science
, vol.312
, pp. 237-241
-
-
Masgrau, L.1
Roujeinikova, A.2
Johannissen, L.O.3
Hothi, P.4
Basran, J.5
Ranaghan, K.E.6
Mulholland, A.J.7
Sutcliffe, M.J.8
Scrutton, N.S.9
Leys, D.10
-
14
-
-
0141733197
-
Evidence for distinct roles in catalysis for residues of the serine-serine-lysine catalytic triad of fatty acid amide hydrolase
-
McKinney, M. K., and B. F. Cravatt. 2003. Evidence for distinct roles in catalysis for residues of the serine-serine-lysine catalytic triad of fatty acid amide hydrolase. J. Biol. Chem. 278:37393-37399.
-
(2003)
J. Biol. Chem
, vol.278
, pp. 37393-37399
-
-
McKinney, M.K.1
Cravatt, B.F.2
-
15
-
-
33846455349
-
-
Jaguar 4.2. 1991-2000. Schrödinger, Inc., Portland, OR.
-
Jaguar 4.2. 1991-2000. Schrödinger, Inc., Portland, OR.
-
-
-
|