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    JCC
    2002
    67views more  JCC 2002»
    Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions
    14 years 9 months ago
    Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions
    Download  ccl.scc.kyushu-u.ac.jp
    : The quasi-degenerate perturbation theory (QDPT) with complete active space (CAS) self-consistent field (SCF) reference functions is extended to the general multiconfiguration (MC...
    Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao
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    JCC
    2002
    80views more  JCC 2002»
    Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
    14 years 9 months ago
    Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
    Download  dasher.wustl.edu
    : A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter- and intramolecular polariza...
    Pengyu Ren, Jay W. Ponder
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    JCC
    2002
    74views more  JCC 2002»
    Determination of the effective dielectric constant from the accurate solution of the Poisson equation
    14 years 9 months ago
    Determination of the effective dielectric constant from the accurate solution of the Poisson equation
    Download  anusf.anu.edu.au
    : Constant dielectric (CD) and distance-dependent dielectric (DDD) functions are the most popular and widespread in the Molecular Mechanics simulations of large molecular systems. ...
    Vladislav Vasilyev
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    JCC
    2002
    61views more  JCC 2002»
    A fast pairwise evaluation of molecular surface area
    14 years 9 months ago
    A fast pairwise evaluation of molecular surface area
    Download  anusf.anu.edu.au
    : A fast and general analytical approach was developed for the calculation of the approximate van der Waals and solvent-accessible surface areas. The method is based on three basic...
    Vladislav Vasilyev, Enrico O. Purisima
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    JCC
    2010
    105views more  JCC 2010»
    PAPER - Accelerating parallel evaluations of ROCS
    14 years 7 months ago
    PAPER - Accelerating parallel evaluations of ROCS
    Download  www.cs.stanford.edu
    Abstract: Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describ...
    Imran S. Haque, Vijay S. Pande
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