Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 13

Results: 11

Systematic stepsize variation: Efficient method for searching conformational space of polypeptides.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1470, doi. 10.1002/(SICI)1096-987X(199810)19:13<1470::AID-JCC4>3.0.CO;2-N

By:

Klein, Christian T.;
Mayer, Bernd;
Köhler, Gottfried;
Wolschann, Peter

Publication type:

Article

Development of modified force field for cation-amino acid interactions: Ab initio-derived empirical correction terms with comments on cation-π interactions.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1515, doi. 10.1002/(SICI)1096-987X(199810)19:13<1515::AID-JCC8>3.0.CO;2-T

By:

Donini, Oreola;
Weaver, Donald F.

Publication type:

Article

Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1456, doi. 10.1002/(SICI)1096-987X(199810)19:13<1456::AID-JCC3>3.0.CO;2-P

By:

Marynick, Dennis S.

Publication type:

Article

Radical performance enhancements for combinatorial optimization algorithms based on the dead-end elimination theorem.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1505, doi. 10.1002/(SICI)1096-987X(199810)19:13<1505::AID-JCC7>3.0.CO;2-U

By:

Gordon, D. Benjamin;
Mayo, Stephen L.

Publication type:

Article

Global optimization using bad derivatives: Derivative-free method for molecular energy minimization.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1445, doi. 10.1002/(SICI)1096-987X(199810)19:13<1445::AID-JCC2>3.0.CO;2-Q

By:

Andricioaei, Ioan;
Straub, John E.

Publication type:

Article

Review of Relativistic Effects in Chemistry Part A: Theory and Techniques.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1553, doi. 10.1002/(SICI)1096-987X(199810)19:13<1553::AID-JCC11>3.0.CO;2-J

By:

Dyall, Kenneth G.

Publication type:

Article

Fast summation boundary element method for calculating solvation free energies of macromolecules.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1494, doi. 10.1002/(SICI)1096-987X(199810)19:13<1494::AID-JCC6>3.0.CO;2-L

By:

Purisima, Enrico O.

Publication type:

Article

General methodology in two dimensions for classical simulation of reactive and nonreactive events on ab initio potential energy surfaces.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1431, doi. 10.1002/(SICI)1096-987X(199810)19:13<1431::AID-JCC1>3.0.CO;2-R

By:

Salazar, Michael R.;
Bell, Richard L.

Publication type:

Article

Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1534, doi. 10.1002/(SICI)1096-987X(199810)19:13<1534::AID-JCC10>3.0.CO;2-I

By:

Grubmüller, Helmut;
Tavan, Paul

Publication type:

Article

Atomic radii: Incorporation of solvation effects.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1482, doi. 10.1002/(SICI)1096-987X(199810)19:13<1482::AID-JCC5>3.0.CO;2-M

By:

Smith, Brian J.;
Hall, Nathan E.

Publication type:

Article

Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree-Fock method.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1526, doi. 10.1002/(SICI)1096-987X(199810)19:13<1526::AID-JCC9>3.0.CO;2-S

By:

Han, Young-Kyu;
Bae, Cheolbeom;
Lee, Yoon Sup;
Lee, Sang Yeon

Publication type:

Article