Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 3

Results: 14

β-Hairpins, α-helices, and the intermediates among the secondary structures in the energy landscape of a peptide from a distal β-hairpin of SH3 domain.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 310, doi. 10.1002/jcc.10160

By:

Ikeda, Kazuyoshi;
Galzitskaya, Oxana V.;
Nakamura, Haruki;
Higo, Junichi

Publication type:

Article

An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 345, doi. 10.1002/jcc.10179

By:

Li, Jinshan;
Zhao, Feng;
Jing, Fuqian

Publication type:

Article

A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 267, doi. 10.1002/jcc.10170

By:

Kaminski, George A.;
Friesner, Richard A.;
Zhou, Ruhong

Publication type:

Article

Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 328, doi. 10.1002/jcc.10163

By:

Lorenzo, Alicia C.;
Pascutti, Pedro G.;
Bisch, Paulo M.

Publication type:

Article

Ground and excited state CASPT2 geometry optimizations of small organic molecules.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 298, doi. 10.1002/jcc.10145

By:

Page, Christopher S.;
Olivucci, Massimo

Publication type:

Article

Extended method for adiabatic mode reordering.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 386, doi. 10.1002/jcc.10185

By:

Tautermann, Christofer S.;
Voegele, Andreas F.;
Loerting, Thomas;
Kaps, Peter;
Liedl, Klaus R.

Publication type:

Article

Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 396, doi. 10.1002/jcc.10180

By:

Chandra, Asit K.;
Uchimaru, Tadafumi;
Sugie, Masaaki;
Sekiya, Akira

Publication type:

Article

Boundary element solution of the linear Poisson-Boltzmann equation and a multipole method for the rapid calculation of forces on macromolecules in solution.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 353, doi. 10.1002/jcc.10195

By:

Bordner, A. J.;
Huber, G. A.

Publication type:

Article

Density functional investigation on electron-transfer catalysis of cycloreversion of cyclobutane: Radical anion mechanism.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 340, doi. 10.1002/jcc.10177

By:

Qu, Zheng-Wang;
Zhu, Hui;
Zhang, Xing-Kang;
Zhang, Qi-Yuan

Publication type:

Article

A practical and efficient method to calculate AIM localization and delocalization indices at post-HF levels of theory.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 379, doi. 10.1002/jcc.10188

By:

Wang, Yi-Gui;
Werstiuk, Nick Henry

Publication type:

Article

Molecular mechanics (MM3) calculations on lithium amide compounds.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 319, doi. 10.1002/jcc.10161

By:

Yoshida, Takashi;
Sakakibara, Kazuhisa;
Asami, Masatoshi;
Chen, Kuo-Hsiang;
Lii, Jenn-Huei;
Allinger, Norman L.

Publication type:

Article

Correlation method for variance reduction of Monte Carlo integration in RS-HDMR.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 277, doi. 10.1002/jcc.10172

By:

Li, Genyuan;
Rabitz, Herschel;
Wang, Sheng-Wei;
Georgopoulos, Panos G.

Publication type:

Article

Electrostatic component of solvation: Comparison of SCRF continuum models.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 284, doi. 10.1002/jcc.10143

By:

Curutchet, Carles;
Cramer, Christopher J.;
Truhlar, Donald G.;
Ruiz-López;, Manuel F.;
Rinaldi, Daniel;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 3, p. 368, doi. 10.1002/jcc.10217

By:

Koca, Jaroslav;
Zhan, Chang-Guo;
Rittenhouse, Robert C.;
Ornstein, Rick L.

Publication type:

Article