Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 5

Results: 7

A new soft-core potential function for molecular dynamics applied to the prediction of protein loop conformations.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 388, doi. 10.1002/(SICI)1096-987X(20000415)21:5<388::AID-JCC5>3.0.CO;2-M

By:

Tappura, K.;
Lahtela-Kakkonen, M.;
Teleman, O.

Publication type:

Article

Molecular mechanics (MM3) parameterization for oxocarbenium ions.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 329, doi. 10.1002/(SICI)1096-987X(20000415)21:5<329::AID-JCC1>3.0.CO;2-0

By:

Liang, Guyan;
Sorensen, Jennifer B.;
Whitmire, David;
Bowen, J. Phillip

Publication type:

Article

Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 380, doi. 10.1002/(SICI)1096-987X(20000415)21:5<380::AID-JCC4>3.0.CO;2-C

By:

Lee, Young Joo;
Maeng, Jae Yeol;
Lee, Eok-Kyun;
Kim, Bongsoo;
Kim, Sehun;
Han, Kyu-Kwang

Publication type:

Article

Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 367, doi. 10.1002/(SICI)1096-987X(20000415)21:5<367::AID-JCC3>3.0.CO;2-X

By:

Rousseau, Emmanuelle;
Mathieu, Didier

Publication type:

Article

Natural resonance theory. I. General formalism.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 411, doi. 10.1002/(SICI)1096-987X(20000415)21:5<411::AID-JCC7>3.0.CO;2-4

By:

Feldgus, Steven;
Landis, Clark R.;
Glendening, Eric D.;
Weinhold, Frank

Publication type:

Article

Universal solvation model based on conductor-like screening model.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 340, doi. 10.1002/(SICI)1096-987X(20000415)21:5<340::AID-JCC2>3.0.CO;2-M

By:

Dolney, Derek M.;
Hawkins, Gregory D.;
Winget, Paul;
Liotard, Daniel A.;
Cramer, Christopher J.;
Truhlar, Donald G.

Publication type:

Article

Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study with Ab Initio correlated level and density functional methods.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 5, p. 398, doi. 10.1002/(SICI)1096-987X(20000415)21:5<398::AID-JCC6>3.0.CO;2-I

By:

Talarico, Giovanni;
Budzelaar, Peter H. M.;
Gal, Anton W.

Publication type:

Article