-
2
-
-
64649105762
-
Accelerating Molecular Dynamic Simulation on Graphics Processing Units
-
Friedrichs, M. S.; Eastman, P.; Vaidyanathan, V.; Houston, M.; Legrand, S.; Beberg, A. L.; Ensign, D. L.; Bruns, C. M.; Pande, V. S. Accelerating Molecular Dynamic Simulation on Graphics Processing Units J. Comput. Chem. 2009, 30, 864-872
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 864-872
-
-
Friedrichs, M.S.1
Eastman, P.2
Vaidyanathan, V.3
Houston, M.4
Legrand, S.5
Beberg, A.L.6
Ensign, D.L.7
Bruns, C.M.8
Pande, V.S.9
-
3
-
-
35348886062
-
Anton, a Special-Purpose Machine for Molecular Dynamics Simulation
-
Shaw, D. E.; Deneroff, M. M.; Dror, R. O.; Kuskin, J. S.; Larson, R. H.; Salmon, J. K.; Young, C.; Batson, B.; Bowers, K. J.; Chao, J. C.; Eastwood, M. P.; Gagliardo, J.; Grossman, J. P.; Ho, C. R.; Ierardi, D. J.; Kolossvary, I.; Klepeis, J. L.; Layman, T.; McLeavey, C.; Moraes, M. A.; Mueller, R.; Priest, E. C.; Shan, Y. B.; Spengler, J.; Theobald, M.; Towles, B.; Wang, S. C. Anton, a Special-Purpose Machine for Molecular Dynamics Simulation Conf. Proc. Int. Symp., C 2007, 1-12
-
(2007)
Conf. Proc. Int. Symp., C
, pp. 1-12
-
-
Shaw, D.E.1
Deneroff, M.M.2
Dror, R.O.3
Kuskin, J.S.4
Larson, R.H.5
Salmon, J.K.6
Young, C.7
Batson, B.8
Bowers, K.J.9
Chao, J.C.10
Eastwood, M.P.11
Gagliardo, J.12
Grossman, J.P.13
Ho, C.R.14
Ierardi, D.J.15
Kolossvary, I.16
Klepeis, J.L.17
Layman, T.18
McLeavey, C.19
Moraes, M.A.20
Mueller, R.21
Priest, E.C.22
Shan, Y.B.23
Spengler, J.24
Theobald, M.25
Towles, B.26
Wang, S.C.27
more..
-
4
-
-
80055081145
-
How Fast-Folding Proteins Fold
-
Lindorff-Larsen, K.; Piana, S.; Dror, R. O.; Shaw, D. E. How Fast-Folding Proteins Fold Science 2011, 334, 517-520
-
(2011)
Science
, vol.334
, pp. 517-520
-
-
Lindorff-Larsen, K.1
Piana, S.2
Dror, R.O.3
Shaw, D.E.4
-
5
-
-
0026035371
-
2 Binding to Human Carbonic Anhydrase-II
-
2 Binding to Human Carbonic Anhydrase-II J. Am. Chem. Soc. 1991, 113, 406-411
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 406-411
-
-
Merz Jr., K.M.1
-
6
-
-
79960007037
-
Complete Reconstruction of an Enzyme-Inhibitor Binding Process by Molecular Dynamics Simulations
-
Buch, I.; Giorgino, T.; De Fabritiis, G. Complete Reconstruction of an Enzyme-Inhibitor Binding Process by Molecular Dynamics Simulations Proc. Natl. Acad. Sci. 2011, 108, 10184-10189
-
(2011)
Proc. Natl. Acad. Sci.
, vol.108
, pp. 10184-10189
-
-
Buch, I.1
Giorgino, T.2
De Fabritiis, G.3
-
7
-
-
79952090060
-
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes
-
Faver, J. C.; Benson, M. L.; He, X. A.; Roberts, B. P.; Wang, B.; Marshall, M. S.; Kennedy, M. R.; Sherrill, C. D.; Merz, K. M., Jr. Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes J. Chem. Theory Comput. 2011, 7, 790-797
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 790-797
-
-
Faver, J.C.1
Benson, M.L.2
He, X.A.3
Roberts, B.P.4
Wang, B.5
Marshall, M.S.6
Kennedy, M.R.7
Sherrill, C.D.8
Merz Jr., K.M.9
-
8
-
-
84867393067
-
The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables
-
Faver, J. C.; Yang, W.; Merz, K. M., Jr. The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables J. Chem. Theory Comput. 2012, 8, 3769-3776
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3769-3776
-
-
Faver, J.C.1
Yang, W.2
Merz Jr., K.M.3
-
9
-
-
0036382728
-
A Model Binding Site for Testing Scoring Functions in Molecular Docking
-
Wei, B. Q.; Baase, W. A.; Weaver, L. H.; Matthews, B. W.; Shoichet, B. K. A Model Binding Site for Testing Scoring Functions in Molecular Docking J. Mol. Biol. 2002, 322, 339-355
-
(2002)
J. Mol. Biol.
, vol.322
, pp. 339-355
-
-
Wei, B.Q.1
Baase, W.A.2
Weaver, L.H.3
Matthews, B.W.4
Shoichet, B.K.5
-
10
-
-
84884271834
-
Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "blurring"
-
submitted.
-
Ucisik, M. N.; Zheng, Z.; Faver, J. C.; Merz, K. M., Jr. Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring". J. Chem. Theory Comput., submitted.
-
J. Chem. Theory Comput.
-
-
Ucisik, M.N.1
Zheng, Z.2
Faver, J.C.3
Merz Jr., K.M.4
-
11
-
-
0033576680
-
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
-
Charifson, P. S.; Corkery, J. J.; Murcko, M. A.; Walters, W. P. Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins J. Med. Chem. 1999, 42, 5100-5109
-
(1999)
J. Med. Chem.
, vol.42
, pp. 5100-5109
-
-
Charifson, P.S.1
Corkery, J.J.2
Murcko, M.A.3
Walters, W.P.4
-
12
-
-
0035438402
-
How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
-
Wang, R. X.; Wang, S. M. How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment J. Chem. Inf. Comput. Sci. 2001, 41, 1422-1426
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1422-1426
-
-
Wang, R.X.1
Wang, S.M.2
-
13
-
-
0032645080
-
An Empirical Comparison of Voting Classification Algorithms: Bagging, Boosting, and Variants
-
Bauer, E.; Kohavi, R. An Empirical Comparison of Voting Classification Algorithms: Bagging, Boosting, and Variants Mach. Learn. 1999, 36, 105-139
-
(1999)
Mach. Learn.
, vol.36
, pp. 105-139
-
-
Bauer, E.1
Kohavi, R.2
-
14
-
-
76249085850
-
How to Obtain Statistically Converged MM/GBSA Results
-
Genheden, S.; Ryde, U. How to Obtain Statistically Converged MM/GBSA Results J. Comput. Chem. 2010, 31, 837-846
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 837-846
-
-
Genheden, S.1
Ryde, U.2
|