Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 17

Results: 9

New force field parameters for metalloproteins I: Divalent copper ion centers including three histidine residues and an oxygen-ligated amino acid residue.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1278, doi. 10.1002/jcc.23622

By:

Wise, Olivia;
Coskuner, Orkid

Publication type:

Article

Cover Image, Volume 35, Issue 17.

Published in:: 2014
Publication type:: Other

The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1330, doi. 10.1002/jcc.23621

By:

Mogo, César;
Brandão, João

Publication type:

Article

Cover Image, Volume 35, Issue 17.

Published in:: 2014
Publication type:: Other

Analyzing the electric response of molecular conductors using 'electron deformation' orbitals and occupied-virtual electron transfer.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1261, doi. 10.1002/jcc.23595

By:

Mandado, Marcos;
Ramos‐Berdullas, Nicolás

Publication type:

Article

Moving of fullerene between potential wells in the external icosahedral shell.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1270, doi. 10.1002/jcc.23620

By:

Glukhova, Olga E.;
Kolesnikova, Anna S.;
Slepchenkov, Michael M.;
Shunaev, Vladislav V.

Publication type:

Article

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1317, doi. 10.1002/jcc.23613

By:

Panshenskov, Mikhail;
Solov'yov, Ilia A.;
Solov'yov, Andrey V.

Publication type:

Article

Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1302, doi. 10.1002/jcc.23628

By:

Wong, Kin‐Yiu;
Xu, Yuqing;
York, Darrin M.

Publication type:

Article

Interaction of aromatic units of amino acids with guanidinium cation: The interplay of π···π, XH···π, and M<sup>+</sup>···π contacts.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1290, doi. 10.1002/jcc.23623

By:

Campo‐Cacharrón, Alba;
Cabaleiro‐Lago, Enrique M.;
Carrazana‐García, Jorge A.;
Rodríguez‐Otero, Jesús

Publication type:

Article