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Volumn 1332, Issue , 1997, Pages 409-416

Parallel version of a quantum classical molecular dynamics code for complex molecular and biomolecular systems

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; NETWORK SECURITY; VIRTUAL MACHINE;

EID: 0007131534     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/3-540-63697-8_111     Document Type: Conference Paper
Times cited : (4)

References (12)
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    • Ab initio studies and quantum - Classical molecular dynamics for proton transfer in model systems and in enzymes
    • J. Bertran, editor, NATO ASI Series, Kluwer Acad. Press, Dordrecht
    • Bala P., Lesyng B., Truong T. N., McCammon J. A.: Ab initio studies and quantum - classical molecular dynamics for proton transfer in model systems and in enzymes. J. Bertran, editor, The Role of Computational Models and Theories in Biotechnology, NATO ASI Series, pages 299-326. Kluwer Acad. Press, Dordrecht, 1992.
    • (1992) The Role of Computational Models and Theories in Biotechnology , pp. 299-326
    • Bala, P.1    Lesyng, B.2    Truong, T.N.3    McCammon, J.A.4
  • 2
    • 0008380646 scopus 로고
    • Quantum - Classical Molecular Dynamics and its computer implementation
    • Bala P., Grochowski P., Lesyng B., McCammon J. A.: Quantum - Classical Molecular Dynamics and its computer implementation. Computers & Chemistry 19 (1995) 155-160
    • (1995) Computers & Chemistry , vol.19 , pp. 155-160
    • Bala, P.1    Grochowski, P.2    Lesyng, B.3    McCammon, J.A.4
  • 3
    • 33748659289 scopus 로고    scopus 로고
    • Quantum-classical molecular dynamics simulations of proton transfer processes in molecular complexes and in enzymes
    • Bala P., Grochowski P., Lesyng B., McCammon J. A.: Quantum-classical molecular dynamics simulations of proton transfer processes in molecular complexes and in enzymes. J. Phys. Chem. 100 (1996) 2535-2545
    • (1996) J. Phys. Chem , vol.100 , pp. 2535-2545
    • Bala, P.1    Grochowski, P.2    Lesyng, B.3    McCammon, J.A.4
  • 4
    • 0343178687 scopus 로고    scopus 로고
    • Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions
    • Grochowski P., Bala P., Lesyng B., McCammon J. A.: Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions. Int. J. Quant. Chemistry 60 (1996) 1143-1164
    • (1996) Int. J. Quant. Chemistry , vol.60 , pp. 1143-1164
    • Grochowski, P.1    Bala, P.2    Lesyng, B.3    McCammon, J.A.4
  • 5
    • 0000171097 scopus 로고
    • Extended Hellmann-Peynman theorem for non-stationary states and its application in Quantum-Classical Molecular Dynamics simulations
    • Bala P., Lesyng B., McCammon J. A.: Extended Hellmann-Peynman theorem for non-stationary states and its application in Quantum-Classical Molecular Dynamics simulations. Chem. Phys. Lett. 219 (1994) 259-266
    • (1994) Chem. Phys. Lett , vol.219 , pp. 259-266
    • Bala, P.1    Lesyng, B.2    McCammon, J.A.3
  • 6
    • 0345711788 scopus 로고    scopus 로고
    • Quantum-classical molecular dynamics. Models and applications
    • In M. Field, editor, Springer-Verlag Berlin Heidelberg and Les Editions dePhysique LesUlis
    • Bala P., Grochowski P., Lesyng B., McCammon J. A.: Quantum-classical molecular dynamics. Models and applications. In M. Field, editor, Quantum Mechanical Simulations Methods for Studying Biological Systems, pages 115-196. Springer-Verlag Berlin Heidelberg and Les Editions de Physique Les Ulis, 1996.
    • (1996) Quantum Mechanical Simulations Methods for Studying Biological Systems , pp. 115-196
    • Bala, P.1    Grochowski, P.2    Lesyng, B.3    McCammon, J.A.4
  • 7
    • 0242510121 scopus 로고
    • An accurate and efficient scheme for propagating the time dependent Schroedinger equation
    • Tel-Ezer Η. Kosloff R.: An accurate and efficient scheme for propagating the time dependent Schroedinger equation. J. Chem. Phys. 81 (1984) 3967-3971
    • (1984) J. Chem. Phys , vol.81 , pp. 3967-3971
    • Tel-Ezer, Η.1    Kosloff, R.2
  • 12
    • 0342702498 scopus 로고
    • A Fourier method solution for the time dependent Schroedinger equation as a tool in molecular dynamics
    • Kosloff D., Kosloff R.: A Fourier method solution for the time dependent Schroedinger equation as a tool in molecular dynamics. J. Comput. Phys. 52 (1983) 35-53
    • (1983) J. Comput. Phys , vol.52 , pp. 35-53
    • Kosloff, D.1    Kosloff, R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.