-
1
-
-
56049122242
-
Quantitative quantum chemistry
-
Helgaker, T.; Klopper, W.; Tew, D. P. Quantitative quantum chemistry Mol. Phys. 2008, 106 (16-18) 2107-2143
-
(2008)
Mol. Phys.
, vol.106
, Issue.16-18
, pp. 2107-2143
-
-
Helgaker, T.1
Klopper, W.2
Tew, D.P.3
-
2
-
-
77957937199
-
Atomic-Level Characterization of the Structural Dynamics of Proteins
-
Shaw, D. E.; Maragakis, P.; Lindorff-Larsen, K.; Piana, S.; Dror, R. O.; Eastwood, M. P.; Bank, J. A.; Jumper, J. M.; Salmon, J. K.; Shan, Y. B.; Wriggers, W. Atomic-Level Characterization of the Structural Dynamics of Proteins Science 2010, 330 (6002) 341-346
-
(2010)
Science
, vol.330
, Issue.6002
, pp. 341-346
-
-
Shaw, D.E.1
Maragakis, P.2
Lindorff-Larsen, K.3
Piana, S.4
Dror, R.O.5
Eastwood, M.P.6
Bank, J.A.7
Jumper, J.M.8
Salmon, J.K.9
Shan, Y.B.10
Wriggers, W.11
-
3
-
-
79955552707
-
The Energy Computation Paradox and ab initio Protein Folding
-
Faver, J. C.; Benson, M. L.; He, X.; Roberts, B. P.; Wang, B.; Marshall, M. S.; Sherrill, D. C.; Merz, K. M. The Energy Computation Paradox and ab initio Protein Folding PloS ONE 2011, 6 (4) e18868
-
(2011)
PloS ONE
, vol.6
, Issue.4
, pp. 18868
-
-
Faver, J.C.1
Benson, M.L.2
He, X.3
Roberts, B.P.4
Wang, B.5
Marshall, M.S.6
Sherrill, D.C.7
Merz, K.M.8
-
4
-
-
79952090060
-
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes
-
Faver, J. C.; Benson, M. L.; He, X.; Roberts, B. P.; Wang, B.; Marshall, M. S.; Kennedy, M. R.; Sherrill, D. C.; Merz, K. M. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes J. Chem. Theory Comput. 2011, 7 (3) 790-797
-
(2011)
J. Chem. Theory Comput.
, vol.7
, Issue.3
, pp. 790-797
-
-
Faver, J.C.1
Benson, M.L.2
He, X.3
Roberts, B.P.4
Wang, B.5
Marshall, M.S.6
Kennedy, M.R.7
Sherrill, D.C.8
Merz, K.M.9
-
5
-
-
77952387014
-
Limits of Free Energy Computation for Protein-Ligand Interactions
-
Merz, K. M. Limits of Free Energy Computation for Protein-Ligand Interactions J. Chem. Theory Comput. 2010, 6 (5) 1769-1776
-
(2010)
J. Chem. Theory Comput.
, vol.6
, Issue.5
, pp. 1769-1776
-
-
Merz, K.M.1
-
7
-
-
0141596988
-
Sensitivity of Molecular-Structure to Intramolecular Potentials
-
Susnow, R.; Nachbar, R. B.; Schutt, C.; Rabitz, H. Sensitivity of Molecular-Structure to Intramolecular Potentials J. Phys. Chem. 1991, 95 (22) 8585-8597
-
(1991)
J. Phys. Chem.
, vol.95
, Issue.22
, pp. 8585-8597
-
-
Susnow, R.1
Nachbar, R.B.2
Schutt, C.3
Rabitz, H.4
-
8
-
-
0242677236
-
Systematic Sensitivity Analyses in Free-Energy Perturbation Calculations
-
Wong, C. F. Systematic Sensitivity Analyses in Free-Energy Perturbation Calculations J. Am. Chem. Soc. 1991, 113 (8) 3208-3209
-
(1991)
J. Am. Chem. Soc.
, vol.113
, Issue.8
, pp. 3208-3209
-
-
Wong, C.F.1
-
9
-
-
33846254079
-
Sensitivity analysis and charge-optimization for flexible ligands: Applicability to lead optimization
-
Gilson, M. K. Sensitivity analysis and charge-optimization for flexible ligands: Applicability to lead optimization J. Chem. Theory Comput. 2006, 2 (2) 259-270
-
(2006)
J. Chem. Theory Comput.
, vol.2
, Issue.2
, pp. 259-270
-
-
Gilson, M.K.1
-
10
-
-
80052398418
-
Pairwise Additivity of Energy Components for Protein-Ligand Binding: HIV II Protease-Indinavir Case
-
Ucisik, M. N.; Dashti, D. S.; Faver, J. C.; Merz, K. M. Pairwise Additivity of Energy Components for Protein-Ligand Binding: HIV II Protease-Indinavir Case J. Chem. Phys. 2011, 135, 085101
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 085101
-
-
Ucisik, M.N.1
Dashti, D.S.2
Faver, J.C.3
Merz, K.M.4
-
11
-
-
0042684649
-
Accuracy of error propagation exemplified with ratios of random variables
-
Winzer, P. J. Accuracy of error propagation exemplified with ratios of random variables Rev. Sci. Instrum. 2000, 71 (3) 1447-1454
-
(2000)
Rev. Sci. Instrum.
, vol.71
, Issue.3
, pp. 1447-1454
-
-
Winzer, P.J.1
-
12
-
-
70349631761
-
Progress and challenges in the automated construction of Markov state models for full protein systems
-
Bowman, G. R.; Beauchamp, K. A.; Boxer, G.; Pande, V. S. Progress and challenges in the automated construction of Markov state models for full protein systems J. Chem. Phys. 2009, 131, 12
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 12
-
-
Bowman, G.R.1
Beauchamp, K.A.2
Boxer, G.3
Pande, V.S.4
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