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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
    14 years 7 days 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
    14 years 7 days 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
    14 years 7 days 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
    14 years 7 days 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
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    Determination of the effective dielectric constant from the accurate solution of the Poisson equation
    14 years 7 days 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
    14 years 7 days 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
    14 years 7 days 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
    14 years 7 days 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
    14 years 7 days 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
    14 years 7 days 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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