-
1
-
-
0034979318
-
Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzymatic Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions
-
Wang, W.; Donini, O.; Reyes, C. M.; Kollman, P. A. Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzymatic Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions. Ann. Rev. Biophys. Biomol. Struct. 2001, 30, 211.
-
(2001)
Ann. Rev. Biophys. Biomol. Struct
, vol.30
, pp. 211
-
-
Wang, W.1
Donini, O.2
Reyes, C.M.3
Kollman, P.A.4
-
2
-
-
33646433426
-
Molecular Simulations of the Transport of Molecules across the Liquid/Vapor Interface of Water
-
Garrett, B. C.; Schenter, G. K.; Morohita, A. Molecular Simulations of the Transport of Molecules across the Liquid/Vapor Interface of Water. Chem. Rev. 2006, 106, 1355.
-
(2006)
Chem. Rev
, vol.106
, pp. 1355
-
-
Garrett, B.C.1
Schenter, G.K.2
Morohita, A.3
-
3
-
-
27344436659
-
Scalable Molecular Dynamics with NAMD
-
Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kalé, L.; Schulten, K. Scalable Molecular Dynamics with NAMD. J. Comput. Chem. 2005, 26, 1781.
-
(2005)
J. Comput. Chem
, vol.26
, pp. 1781
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kalé, L.9
Schulten, K.10
-
4
-
-
19344376196
-
Early Performance Data on the Blue Matter Molecular Simulation Framework
-
Germain, R. S.; Zhestkov, Y.; Eleftheriou, M.; Rayshubskiy, A.; Suits, F.; Ward, T. J. C.; Fitch, B. G. Early Performance Data on the Blue Matter Molecular Simulation Framework. IBM J. Res. Dev. 2005, 49, 447.
-
(2005)
IBM J. Res. Dev
, vol.49
, pp. 447
-
-
Germain, R.S.1
Zhestkov, Y.2
Eleftheriou, M.3
Rayshubskiy, A.4
Suits, F.5
Ward, T.J.C.6
Fitch, B.G.7
-
5
-
-
0000871204
-
-
Straatsma, T. P.; McCammon, J. A. Multiconfiguration Thermodynamic Integration. J. Chem. Phys. 1991, 95, 1175.
-
Straatsma, T. P.; McCammon, J. A. Multiconfiguration Thermodynamic Integration. J. Chem. Phys. 1991, 95, 1175.
-
-
-
-
6
-
-
0010682625
-
Conformational Flexibility in Free Energy Simulations
-
Tobias, D. J.; Brooks, C. L;, Fleischman, S. H. Conformational Flexibility in Free Energy Simulations. Chem. Phys. Lett. 1989, 156, 256.
-
(1989)
Chem. Phys. Lett
, vol.156
, pp. 256
-
-
Tobias, D.J.1
Brooks, C.L.2
Fleischman, S.H.3
-
7
-
-
0001087856
-
Calculation of Free Energy Surfaces using the Methods of Thermodynamic Perturbation Theory
-
Tobias, D. J.; Brooks, C. L. Calculation of Free Energy Surfaces using the Methods of Thermodynamic Perturbation Theory. Chem. Phys. Lett. 1987, 142, 472.
-
(1987)
Chem. Phys. Lett
, vol.142
, pp. 472
-
-
Tobias, D.J.1
Brooks, C.L.2
-
8
-
-
0042640726
-
Some Topics in the Theory of Fluids
-
Widom, B. Some Topics in the Theory of Fluids. J. Chem. Phys. 1963, 39, 2808.
-
(1963)
J. Chem. Phys
, vol.39
, pp. 2808
-
-
Widom, B.1
-
9
-
-
0030503687
-
Free Energy by Molecular Simulation
-
Straatsma, T. P. Free Energy by Molecular Simulation. Rev. Comput. Chem. 1996, 9, 81.
-
(1996)
Rev. Comput. Chem
, vol.9
, pp. 81
-
-
Straatsma, T.P.1
-
10
-
-
33645983963
-
-
Nieplocha, J.; Palmer, B. J.; Tipparaju, V.; Krishnan, M.; Trease, H. E.; Apra, E. Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit. Int. J. High Perf. Comput. Appl. 2006, 20, 203.
-
Nieplocha, J.; Palmer, B. J.; Tipparaju, V.; Krishnan, M.; Trease, H. E.; Apra, E. Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit. Int. J. High Perf. Comput. Appl. 2006, 20, 203.
-
-
-
-
11
-
-
0002467378
-
Fast Parallel Algorithms for Short-Range Molecular-Dynamics
-
Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular-Dynamics. J. Comput. Phys. 1995, 117, 1.
-
(1995)
J. Comput. Phys
, vol.117
, pp. 1
-
-
Plimpton, S.1
-
12
-
-
0000157722
-
Dynamical Nucleation Theory: Calculation of Condensation Rate Constants for Small Water Clusters
-
Kathmann, S. M.; Schenter, G. K.; Garrett, B. C. Dynamical Nucleation Theory: Calculation of Condensation Rate Constants for Small Water Clusters. J. Chem. Phys. 1999, 111, 4688.
-
(1999)
J. Chem. Phys
, vol.111
, pp. 4688
-
-
Kathmann, S.M.1
Schenter, G.K.2
Garrett, B.C.3
-
13
-
-
8444249965
-
Variational Transition State Theory of Vapor Phase Nucleation
-
Schenter, G. K.; Kathmann, S. M.; Garrett, B. C. Variational Transition State Theory of Vapor Phase Nucleation. J. Chem. Phys. 1999, 110, 7951.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 7951
-
-
Schenter, G.K.1
Kathmann, S.M.2
Garrett, B.C.3
-
15
-
-
36749107785
-
Molecular Dynamics Simulations at Constant Pressure and/or Temperature
-
Andersen, H. C. Molecular Dynamics Simulations at Constant Pressure and/or Temperature. J. Chem. Phys. 1980, 72, 2384.
-
(1980)
J. Chem. Phys
, vol.72
, pp. 2384
-
-
Andersen, H.C.1
-
16
-
-
34547809547
-
Unified Formulation of the Constant Temperature Molecular Dynamics Methods
-
Nosé, S. A. Unified Formulation of the Constant Temperature Molecular Dynamics Methods. J. Chem. Phys. 1984, 81, 511.
-
(1984)
J. Chem. Phys
, vol.81
, pp. 511
-
-
Nosé, S.A.1
-
17
-
-
0014665094
-
Phase Transitions of the Lennard-Jones System
-
Hansen, J.-P.; Verlet, L. Phase Transitions of the Lennard-Jones System. Phys. Rev. 1969, 184, 151.
-
(1969)
Phys. Rev
, vol.184
, pp. 151
-
-
Hansen, J.-P.1
Verlet, L.2
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