JCC 2002 | Sciweavers

15

JCC
2002

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Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin

13 years 4 months ago

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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

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Docking of small ligands to low-resolution and theoretically predicted receptor structures

13 years 4 months ago

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Marek Wojciechowski II, Jeffrey Skolnick

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14

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JCC
2002

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Gravitational smoothing as a global optimization strategy

13 years 4 months ago

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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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12

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JCC
2002

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A fast pairwise evaluation of molecular surface area

13 years 4 months ago

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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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11

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JCC
2002

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Determination of the effective dielectric constant from the accurate solution of the Poisson equation

13 years 4 months ago

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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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14

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JCC
2002

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Multiple grid methods for classical molecular dynamics

13 years 4 months ago

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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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10

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JCC
2002

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Four-component relativistic Kohn-Sham theory

13 years 4 months ago

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: A four-component relativistic implementation of Kohn

Trond Saue, Trygve Helgaker

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12

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JCC
2002

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PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods

13 years 4 months ago

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Matthew P. Repasky, Jayaraman Chandrasekhar, Willi...

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10

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JCC
2002

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Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

13 years 4 months ago

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: 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

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Predicted solution structure of zymogen human coagulation FVII

13 years 4 months ago

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Lalith E. Perera, Thomas A. Darden, Lee G. Pederse...

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