Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 12

Results: 11

Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1484, doi. 10.1002/(SICI)1096-987X(199709)18:12<1484::AID-JCC6>3.0.CO;2-F

By:

Berweger, Christian D.;
van Gunsteren, Wilfred F.;
Müller-Plathe, Florian

Publication type:

Article

Fast and accurate molecular dynamics simulation of a protein using a special-purpose computer.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1546, doi. 10.1002/(SICI)1096-987X(199709)18:12<1546::AID-JCC11>3.0.CO;2-I

By:

Komeiji, Yuto;
Uebayasi, Masami;
Takata, Ryo;
Shimizu, Akihiro;
Itsukashi, Keiji;
Taiji, Makoto

Publication type:

Article

Influence of core-valence separation of electron localization function.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1431, doi. 10.1002/(SICI)1096-987X(199709)18:12<1431::AID-JCC1>3.0.CO;2-K

By:

Kohout, Miroslav;
Savin, Andreas

Publication type:

Article

Ab initio geometry optimization for large molecules.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1473, doi. 10.1002/(SICI)1096-987X(199709)18:12<1473::AID-JCC5>3.0.CO;2-G

By:

Eckert, Frank;
Pulay, Peter;
Werner, Hans-Joachim

Publication type:

Article

Simple tests for density functional methods.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1534, doi. 10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K

By:

Csonka, Gábor I.;
Nguyen, Nam Anh;
Kolossváry, István

Publication type:

Article

Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane: Ab initio, density functional, and molecular mechanics (MM3) studies.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1523, doi. 10.1002/(SICI)1096-987X(199709)18:12<1523::AID-JCC9>3.0.CO;2-L

By:

Cho, Soo Gyeong;
Rim, One Kwon;
Park, Gyoosoon

Publication type:

Article

LINCS: A linear constraint solver for molecular simulations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1463, doi. 10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H

By:

Hess, Berk;
Bekker, Henk;
Berendsen, Herman J. C.;
Fraaije, Johannes G. E. M.

Publication type:

Article

Treatment of multibody interactions in molecular simulations of systems with general bond networks.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1513, doi. 10.1002/(SICI)1096-987X(199709)18:12<1513::AID-JCC8>3.0.CO;2-M

By:

Tuzun, Robert E.;
Noid, Donald W.;
Sumpter, Bobby G.

Publication type:

Article

Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1450, doi. 10.1002/(SICI)1096-987X(199709)18:12<1450::AID-JCC3>3.0.CO;2-I

By:

Bartels, Christian;
Karplus, Martin

Publication type:

Article

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1496, doi. 10.1002/(SICI)1096-987X(199709)18:12<1496::AID-JCC7>3.0.CO;2-E

By:

Cummins, Peter L.;
Gready, Jill E.

Publication type:

Article

Stochastic dynamics simulation of alanine dipeptide: Including solvation interaction determined by boundary element method.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1440, doi. 10.1002/(SICI)1096-987X(199709)18:12<1440::AID-JCC2>3.0.CO;2-J

By:

Wan, Shun Zhou;
Wang, Cun Xin;
Xiang, Zhe Xin;
Shi, Yun Yu

Publication type:

Article