Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 9

Results: 15

Using pseudo amino acid composition to predict protein structural class: Approached by incorporating 400 dipeptide components.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1463, doi. 10.1002/jcc.20554

By:

Hao Lin;
Qian-Zhong Li

Publication type:

Article

Atoms in molecules interpretation of the anomeric effect in the O&bond;C&bond;O unit.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1516, doi. 10.1002/jcc.20585

By:

Vila, Antonio;
Mosquera, Ricardo A.

Publication type:

Article

Polarizable model potential function for nucleic acid bases.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1538, doi. 10.1002/jcc.20643

By:

Nakagawa, Setsuko

Publication type:

Article

Accuracy of the three-body fragment molecular orbital method applied to Møller–Plesset perturbation theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1476, doi. 10.1002/jcc.20645

By:

Fedorov, Dmitri G.;
Ishimura, Kazuya;
Ishida, Toyokazu;
Kitaura, Kazuo;
Pulay, Peter;
Nagase, Shigeru

Publication type:

Article

Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1467, doi. 10.1002/jcc.20650

By:

Wei-Qi Li;
Wei-Quan Tian;
Ji-Kang Feng;
Zi-Zhong Liu;
Ai-Min Ren;
Chia-Chung Sun;
Aoki, Yuriko

Publication type:

Article

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1551, doi. 10.1002/jcc.20653

By:

Swart, Marcel;
Solà, Miquel;
Bickelhaupt, F. Matthias

Publication type:

Article

Vibrational corrections to geometries of transition metal complexes from density functional theory.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1531, doi. 10.1002/jcc.20678

By:

Waller, Mark P.;
Bühl, Michael

Publication type:

Article

Theoretical study of the role of solvent H<sub>2</sub>O in neopentyl and pinacol rearrangements.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1561, doi. 10.1002/jcc.20690

By:

Yamabe, Shinichi;
Tsuchida, Noriko;
Yamazaki, Shoko

Publication type:

Article

DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF<sub>3</sub>Br.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1582, doi. 10.1002/jcc.20695

By:

Lee, Edmond P. F.;
Dyke, John M.;
Wan-Ki Chow;
Foo-Tim Chau;
Mok, Daniel K. W.

Publication type:

Article

Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1598, doi. 10.1002/jcc.20696

By:

Isayev, Olexandr;
Gorb, Leonid;
Leszczynski, Jerzy

Publication type:

Article

PSI3: An open-source Ab Initio electronic structure package.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1610, doi. 10.1002/jcc.20573

By:

Crawford, T. Daniel;
Sherrill, C. David;
Valeev, Edward F.;
Fermann, Justin T.;
King, Rollin A.;
Leininger, Matthew L.;
Brown, Shawn T.;
Janssen, Curtis L.;
Seidl, Edward T.;
Kenny, Joseph P.;
Allen, Wesley D.

Publication type:

Article

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1485, doi. 10.1002/jcc.20587

By:

Woodcock III, H. Lee;
Hodošček, Milan;
Gilbert, Andrew T. B.;
Gill, Peter M. W.;
Schaefer III, Henry F.;
Brooks, Bernard R.

Publication type:

Article

Backbone building from quadrilaterals: A fast and accurate algorithm for protein backbone reconstruction from alpha carbon coordinates.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1593, doi. 10.1002/jcc.20624

By:

Gront, Dominik;
Kmiecik, Sebastian;
Kolinski, Andrzej

Publication type:

Article

Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1572, doi. 10.1002/jcc.20662

By:

Zwier, Matthew C.;
Shorb, Justin M.;
Krueger, Brent P.

Publication type:

Article

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1503, doi. 10.1002/jcc.20673

By:

Raub, Stephan;
Marian, Christel M.

Publication type:

Article