Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 6

Results: 8

Optimal position of solute for simulations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 812, doi. 10.1002/(SICI)1096-987X(19970430)18:6<812::AID-JCC6>3.0.CO;2-V

By:

Mezei, Mihaly

Publication type:

Article

Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 757, doi. 10.1002/(SICI)1096-987X(19970430)18:6<757::AID-JCC3>3.0.CO;2-R

By:

Lommerse, Jos P. M.;
Price, Sarah L.;
Taylor, Robin

Publication type:

Article

Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 816, doi. 10.1002/(SICI)1096-987X(19970430)18:6<816::AID-JCC7>3.0.CO;2-V

By:

Wolinski, Krzysztof;
Haacke, Robert;
Hinton, James F.;
Pulay, Peter

Publication type:

Article

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 744, doi. 10.1002/(SICI)1096-987X(19970430)18:6<744::AID-JCC2>3.0.CO;2-S

By:

Beck, Bernd;
Clark, Timothy;
Glen, Robert C.

Publication type:

Article

Docking by Monte Carlo minimization with a solvation correction: Application to an FKBP-substrate complex.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 723, doi. 10.1002/(SICI)1096-987X(19970430)18:6<723::AID-JCC1>3.0.CO;2-U

By:

Caflisch, Amedeo;
Fischer, Stefan;
Karplus, Martin

Publication type:

Article

Calculation and analysis of low frequency normal modes for DNA.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 796, doi. 10.1002/(SICI)1096-987X(19970430)18:6<796::AID-JCC5>3.0.CO;2-N

By:

Duong, Tap Ha;
Zakrzewska, Krystyna

Publication type:

Article

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn-Sham equation using several density functionals.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 775, doi. 10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P

By:

Scheiner, Andrew C.;
Baker, Jon;
Andzelm, Jan W.

Publication type:

Article

Toward a global maximization of the molecular similarity function: Superposition of two molecules.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 6, p. 826, doi. 10.1002/(SICI)1096-987X(19970430)18:6<826::AID-JCC8>3.0.CO;2-U

By:

Constans, Pere;
Amat, Lluís;
Carbó-Dorca, Ramon

Publication type:

Article