메뉴 건너뛰기




Volumn 3, Issue 2, 2007, Pages 583-592

The use of processor groups in molecular dynamics simulations to sample free-energy states

Author keywords

[No Author keywords available]

Indexed keywords


EID: 36148975305     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600260u     Document Type: Article
Times cited : (4)

References (17)
  • 1
    • 0034979318 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 5
    • 0000871204 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.