Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 3

Results: 12

Gas-phase reactions of SiH n+ (n = 1,2) with NF3: A computational investigation on the detailed mechanistic aspects [J. Comp. Chem. 33, 1918-1926].

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 257, doi. 10.1002/jcc.23120

By:

Antoniotti, Paola;
Bottizzo, Elena;
Borocci, Stefano;
Giordani, Maria;
Grandinetti, Felice

Publication type:

Article

Inside Cover, Volume 34, Issue 3.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 3, p. iii, doi. 10.1002/jcc.23227
Publication type:: Article

Partial atomic charges and their impact on the free energy of solvation.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 187, doi. 10.1002/jcc.23117

By:

Jämbeck, Joakim P. M.;
Mocci, Francesca;
Lyubartsev, Alexander P.;
Laaksonen, Aatto

Publication type:

Article

Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 234, doi. 10.1002/jcc.23128

By:

Porta, Josep M.;
Jaillet, Léonard

Publication type:

Article

Lattice microbes: High-performance stochastic simulation method for the reaction-diffusion master equation.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 245, doi. 10.1002/jcc.23130

By:

Roberts, Elijah;
Stone, John E.;
Luthey‐Schulten, Zaida

Publication type:

Article

Cover Image, Volume 34, Issue 3.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 3, p. i, doi. 10.1002/jcc.23226
Publication type:: Article

The statistical significance of selected sense-antisense peptide interactions [J. Comp. Chem. 33, 1440-1447].

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 256, doi. 10.1002/jcc.23116

By:

Illingworth, Christopher J. R.;
Chintapalli, Sree V.;
Serapian, Stefano A.;
Miller, Andrew D.;
Veverka, Vaclav;
Carr, Mark D.;
Reynolds, Christopher A.

Publication type:

Article

Binding structures of tri- N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 163, doi. 10.1002/jcc.23109

By:

Zhong, Yang;
Patel, Sandeep

Publication type:

Article

Global and local indices for characterizing biomolecular flexibility and rigidity.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 220, doi. 10.1002/jcc.23122

By:

Pfleger, Christopher;
Radestock, Sebastian;
Schmidt, Elena;
Gohlke, Holger

Publication type:

Article

BaTiO3-based nanolayers and nanotubes: First-principles calculations.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 175, doi. 10.1002/jcc.23115

By:

Evarestov, Robert A.;
Bandura, Andrei V.;
Kuruch, Dmitrii D.

Publication type:

Article

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 198, doi. 10.1002/jcc.23119

By:

Watanabe, Hiroshi;
Elstner, Marcus;
Steinbrecher, Thomas

Publication type:

Article

Accurate integration over atomic regions bounded by zero-flux surfaces.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 206, doi. 10.1002/jcc.23121

By:

Polestshuk, Pavel M.

Publication type:

Article

Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 3

Gas-phase reactions of SiH <sub>n</sub><sup>+</sup> (n = 1,2) with NF<sub>3</sub>: A computational investigation on the detailed mechanistic aspects [J. Comp. Chem. 33, 1918-1926].

Inside Cover, Volume 34, Issue 3.

Partial atomic charges and their impact on the free energy of solvation.

Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation.

Lattice microbes: High-performance stochastic simulation method for the reaction-diffusion master equation.

Cover Image, Volume 34, Issue 3.

The statistical significance of selected sense-antisense peptide interactions [J. Comp. Chem. 33, 1440-1447].

Binding structures of tri- N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.

Global and local indices for characterizing biomolecular flexibility and rigidity.

BaTiO<sub>3</sub>-based nanolayers and nanotubes: First-principles calculations.

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics.

Accurate integration over atomic regions bounded by zero-flux surfaces.