Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 19

Results: 10

A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1620, doi. 10.1002/jcc.23305

By:

Pang, Xueqin;
Han, Keli;
Cui, Qiang

Publication type:

Article

PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1697, doi. 10.1002/jcc.23292

By:

Boomsma, Wouter;
Frellsen, Jes;
Harder, Tim;
Bottaro, Sandro;
Johansson, Kristoffer E.;
Tian, Pengfei;
Stovgaard, Kasper;
Andreetta, Christian;
Olsson, Simon;
Valentin, Jan B.;
Antonov, Lubomir D.;
Christensen, Anders S.;
Borg, Mikael;
Jensen, Jan H.;
Lindorff‐Larsen, Kresten;
Ferkinghoff‐Borg, Jesper;
Hamelryck, Thomas

Publication type:

Article

Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1647, doi. 10.1002/jcc.23311

By:

Elenewski, Justin E.;
Hackett, John C

Publication type:

Article

Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1661, doi. 10.1002/jcc.23308

By:

Rai, Brajesh K.;
Bakken, Gregory A.

Publication type:

Article

Inside Cover, Volume 34, Issue 19.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 19, p. iii, doi. 10.1002/jcc.23359
Publication type:: Article

Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH<sub>2</sub>.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1686, doi. 10.1002/jcc.23310

By:

Li, Yongqing;
Yuan, Jiuchuang;
Chen, Maodu;
Ma, Fengcai;
Sun, Mengtao

Publication type:

Article

Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1636, doi. 10.1002/jcc.23303

By:

Rao, Li;
Zhang, Igor Ying;
Guo, Wenping;
Feng, Li;
Meggers, Eric;
Xu, Xin

Publication type:

Article

Cover Image, Volume 34, Issue 19.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 19, p. i, doi. 10.1002/jcc.23358
Publication type:: Article

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1611, doi. 10.1002/jcc.23298

By:

Duan, Yu‐Ai;
Geng, Yun;
Li, Hai‐Bin;
Jin, Jun‐Ling;
Wu, Yong;
Su, Zhong‐Min

Publication type:

Article

Corrected small basis set Hartree-Fock method for large systems.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 19, p. 1672, doi. 10.1002/jcc.23317

By:

Sure, Rebecca;
Grimme, Stefan

Publication type:

Article