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    JCC
    2002
    85views more  JCC 2002»
    Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin
    13 years 11 months ago
    Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin
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    : The advantage of the multicanonical (MUCA) simulation method of Berg and coworkers over the conventional Metropolis method is in its ability to move a system effectively across e...
    Fatih Yaar, Handan Arkin, Tarik Çelik, Bern...
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    JCC
    2002
    45views more  JCC 2002»
    Docking of small ligands to low-resolution and theoretically predicted receptor structures
    13 years 11 months ago
    Docking of small ligands to low-resolution and theoretically predicted receptor structures
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    Marek Wojciechowski II, Jeffrey Skolnick
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    JCC
    2002
    78views more  JCC 2002»
    Gravitational smoothing as a global optimization strategy
    13 years 11 months ago
    Gravitational smoothing as a global optimization strategy
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    : An optimization scheme for atomic cluster structures, based on exaggerating the importance of the gravitational force, is introduced. Results are presented for calculations on Le...
    T. W. Whitfield, John E. Straub
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    JCC
    2002
    61views more  JCC 2002»
    A fast pairwise evaluation of molecular surface area
    13 years 11 months ago
    A fast pairwise evaluation of molecular surface area
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    : 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
    2002
    74views more  JCC 2002»
    Determination of the effective dielectric constant from the accurate solution of the Poisson equation
    13 years 11 months ago
    Determination of the effective dielectric constant from the accurate solution of the Poisson equation
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    : 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
    81views more  JCC 2002»
    Multiple grid methods for classical molecular dynamics
    13 years 11 months ago
    Multiple grid methods for classical molecular dynamics
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    : Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, whi...
    Robert D. Skeel, Ismail Tezcan, David J. Hardy
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    JCC
    2002
    38views more  JCC 2002»
    Four-component relativistic Kohn-Sham theory
    13 years 11 months ago
    Four-component relativistic Kohn-Sham theory
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    : A four-component relativistic implementation of Kohn
    Trond Saue, Trygve Helgaker
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    JCC
    2002
    51views more  JCC 2002»
    PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
    13 years 11 months ago
    PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
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    Matthew P. Repasky, Jayaraman Chandrasekhar, Willi...
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    JCC
    2002
    80views more  JCC 2002»
    Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
    13 years 11 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
    52views more  JCC 2002»
    Predicted solution structure of zymogen human coagulation FVII
    13 years 11 months ago
    Predicted solution structure of zymogen human coagulation FVII
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    Lalith E. Perera, Thomas A. Darden, Lee G. Pederse...
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