Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 16

Results: 13

Development of a novel genetic algorithm search method (GAP1.0) for exploring peptide conformational space.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1971, doi. 10.1002/(SICI)1096-987X(199712)18:16<1971::AID-JCC2>3.0.CO;2-J

By:

Jin, A. Y.;
Leung, F. Y.;
Weaver, D. F.

Publication type:

Article

Theoretical study of binding of tetramethylammonium ion with aromatics.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2012, doi. 10.1002/(SICI)1096-987X(199712)18:16<2012::AID-JCC6>3.0.CO;2-O

By:

Pullman, A.;
Berthier, G.;
Savinelli, R.

Publication type:

Article

Two-component multicanonical Monte Carlo method for effective conformation sampling.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2086, doi. 10.1002/(SICI)1096-987X(199712)18:16<2086::AID-JCC12>3.0.CO;2-M

By:

Higo, Junichi;
Nakajima, Nobuyuki;
Shirai, Hiroki;
Kidera, Akinori;
Nakamura, Haruki

Publication type:

Article

OPLS all-atom force field for carbohydrates.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1955, doi. 10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.0.CO;2-L

By:

Damm, Wolfgang;
Frontera, Antonio;
Tirado-Rives, Julian;
Jorgensen, William L.

Publication type:

Article

Collective-variable Monte Carlo simulation of DNA.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2001, doi. 10.1002/(SICI)1096-987X(199712)18:16<2001::AID-JCC5>3.0.CO;2-P

By:

Gabb, H. A.;
Prévost, C.;
Bertucat, G.;
Robert, C. H.;
Lavery, R.

Publication type:

Article

Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2023, doi. 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N

By:

Amat, Lluís;
Carbó-Dorca, Ramon

Publication type:

Article

Additions and corrections: 'Force field calculations (MM3) on glyoxal, quinones, and related compounds,' N. L. Allinger and Y. Fan, J. Comput. Chem., 15: 251(1994).

Published in:: Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2093, doi. 10.1002/(SICI)1096-987X(199712)18:16<2093::AID-JCC13>3.0.CO;2-P
Publication type:: Article

Calculation of molecular vibrations: Selective scaling factors for semiempirical force constants.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2050, doi. 10.1002/(SICI)1096-987X(199712)18:16<2050::AID-JCC9>3.0.CO;2-K

By:

Grunenberg, J.;
Herges, R.

Publication type:

Article

Smoothing techniques of global optimization: Distance scaling method in searches for most stable Lennard-Jones atomic clusters.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2040, doi. 10.1002/(SICI)1096-987X(199712)18:16<2040::AID-JCC8>3.0.CO;2-L

By:

Pillardy, Jarosław;
Piela, Lucjan

Publication type:

Article

Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2060, doi. 10.1002/(SICI)1096-987X(199712)18:16<2060::AID-JCC10>3.0.CO;2-S

By:

Nobeli, I.;
Price, S. L.;
Lommerse, J. P. M.;
Taylor, R.

Publication type:

Article

Molecular structure and binding energies of monosubstituted hexacarbonyls of chromium, molybdenum, and tungsten: Relativistic density functional study.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1985, doi. 10.1002/(SICI)1096-987X(199712)18:16<1985::AID-JCC3>3.0.CO;2-I

By:

Van Wüllen, Christoph

Publication type:

Article

A theoretical study of bond energies in model Si-H-Cl molecules using density functional approaches for representing Si surface chemistry.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 2075, doi. 10.1002/(SICI)1096-987X(199712)18:16<2075::AID-JCC11>3.0.CO;2-N

By:

Boehm, Randall C.;
Kress, Joel D.;
Martin, Richard L.;
Hay, P. Jeffrey

Publication type:

Article

Catalytic and bulk solvent effects on proton transfer: Formamide as a case study.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1993, doi. 10.1002/(SICI)1096-987X(199712)18:16<1993::AID-JCC4>3.0.CO;2-H

By:

Adamo, Carlo;
Cossi, Maurizio;
Barone, Vincenzo

Publication type:

Article