Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 9

Results: 12

New optimization method for conformational energy calculations on polypeptides: Conformational space annealing.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1222, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1222::AID-JCC10>3.0.CO;2-7

By:

Lee, Jooyoung;
Scheraga, Harold A.;
Rackovsky, S.

Publication type:

Article

High-level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1124, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1124::AID-JCC2>3.0.CO;2-T

By:

González, Leticia;
Mó, Otilia;
Yáñez, Manuel

Publication type:

Article

Critical evaluation of search algorithms for automated molecular docking and database screening.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1175, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1175::AID-JCC6>3.0.CO;2-O

By:

Ewing, Todd J. A.;
Kuntz, Irwin D.

Publication type:

Article

Voronoi cell: New method for allocation of space among atoms: Elimination of avoidable errors in calculation of atomic volume and density.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1113, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1113::AID-JCC1>3.0.CO;2-U

By:

Goede, A.;
Preissner, R.;
Frömmel, C.

Publication type:

Article

Topological studies on IRC paths of X+H2→XH+H reactions.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1167, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1167::AID-JCC5>3.0.CO;2-P

By:

Zheng, Shijun;
Meng, Lingpeng;
Cai, Xinhua;
Xu, Zhenfeng;
Fu, Xiaoyuan

Publication type:

Article

Molecular mechanics study of transannular amine-ketone (N→C(DOUBLE BOND)O) interaction in medium-sized heterocycles.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1211, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1211::AID-JCC9>3.0.CO;2-U

By:

Griffith, R.;
Bremner, J. B.;
Titmuss, S. J.

Publication type:

Article

Strength of hydrogen bonds in α helices.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1245, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1245::AID-JCC12>3.0.CO;2-4

By:

Arora, Nidhi;
Jayaram, B.

Publication type:

Article

Conformational analysis of HIV-1 protease inhibitors: 2. Thioproline P1′ Residue in the potent inhibitor KNI-272.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1151, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1151::AID-JCC4>3.0.CO;2-Q

By:

Murcko, Mark A.;
Govinda Rao, B.;
Gomperts, Roberto

Publication type:

Article

Accurate atomic Gaussian basis functions for second-row atoms: Small split-valence 3-21SP and 4-22SP basis sets.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1200, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1200::AID-JCC8>3.0.CO;2-V

By:

Mitin, Alexander V.;
Hirsch, Gerhard;
Buenker, Robert J.

Publication type:

Article

Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1233, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1233::AID-JCC11>3.0.CO;2-6

By:

Niesse, J. A.;
Mayne, Howard R.

Publication type:

Article

Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1136, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1136::AID-JCC3>3.0.CO;2-S

By:

Hobza, Pavel;
Kabeláč, Martin;
Šponer, Jiří;
Mejzlík, Petr;
Vondrášek, Jiří

Publication type:

Article

Reactivity of haloethanes with hydroxyl radicals: Effects of basis set and correlation energy on reaction energetics.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 9, p. 1190, doi. 10.1002/(SICI)1096-987X(19970715)18:9<1190::AID-JCC7>3.0.CO;2-M

By:

Sekušak, Sanja;
Sabljic´, Aleksandar

Publication type:

Article

Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 9

New optimization method for conformational energy calculations on polypeptides: Conformational space annealing.

High-level ab initio versus DFT calculations on (H<sub>2</sub>O<sub>2</sub>)<sub>2</sub> and H<sub>2</sub>O<sub>2</sub>-H<sub>2</sub>O complexes as prototypes of multiple hydrogen bond systems.

Critical evaluation of search algorithms for automated molecular docking and database screening.

Voronoi cell: New method for allocation of space among atoms: Elimination of avoidable errors in calculation of atomic volume and density.

Topological studies on IRC paths of X+H<sub>2</sub>→XH+H reactions.

Molecular mechanics study of transannular amine-ketone (N→C(DOUBLE BOND)O) interaction in medium-sized heterocycles.

Strength of hydrogen bonds in α helices.

Conformational analysis of HIV-1 protease inhibitors: 2. Thioproline P<sub>1</sub>′ Residue in the potent inhibitor KNI-272.

Accurate atomic Gaussian basis functions for second-row atoms: Small split-valence 3-21SP and 4-22SP basis sets.

Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method.

Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results

Reactivity of haloethanes with hydroxyl radicals: Effects of basis set and correlation energy on reaction energetics.