Journal of Computational Chemistry
Copyright © 2015 Wiley Periodicals, Inc., A Wiley Company
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.601
ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields
H. S. Antila and E. Salonen
Article first published online: 5 MAR 2015 | DOI: 10.1002/jcc.23850
We combine the Thole induced point dipole model with three different point charge fitting methods and two multipole algorithms. This is done to investigate how the different methods perform when used as a basis for a polarizable force field. We compare the methods based on how well they are able to reproduce the electrostatic potential of a molecule (1) around the minimum energy conformation of a molecule and (2) when the molecule undergoes conformational changes.
- The behavior of benzene confined in single wall carbon nanotube
Yury D. Fomin, Elena N. Tsiok and Valentin N. Ryzhov
Article first published online: 5 MAR 2015 | DOI: 10.1002/jcc.23872
The behavior of benzene confined in single wall carbon nanotube is studied by means of molecular dynamics simulation. Structural and dynamical properties are considered. The density and the temperature effects on the structure and diffusion of benzene are considered.
- Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+ bimetallic complex
Alex Domingo, Celestino Angeli, Coen de Graaf and Vincent Robert
Article first published online: 5 MAR 2015 | DOI: 10.1002/jcc.23871
The electronic reorganization induced by the intervalence charge transfer of a synthetic nonheme binuclear mixed-valence Fe3+/Fe2+ complex determines the energy cost of the electron transfer. The largest electronic reorganization occurs in the pyrimidinic N atoms and the bridge O of the first coordination shell, being weaker in the metal centres. The adaptation of the molecular orbitals to the electron transfer is sufficient to inverse the spectroscopy and generate a metastable electron transfer state.
- State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2
Sudip Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha Mahapatra
Article first published online: 5 MAR 2015 | DOI: 10.1002/jcc.23873
Improved virtual orbital-complete active space configuration interaction-based state-specific multireference perturbation theory in the frame of Rayleigh–Schrödinger perturbative expansion has been used to investigate the spectroscopic constants and vibrational spectrum of F2, Be2, and N2 through the computation of dissociation energy surfaces.
- Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ ion models commonly used in biomolecular simulations
Maria T. Panteva, George M. Giambaşu and Darrin M. York
Article first published online: 4 MAR 2015 | DOI: 10.1002/jcc.23881
Mg2+ ions are essential for nucleic acid structure and function and this has motivated the development of several Mg2+ models for use in molecular simulations. As a first step in developing improved Mg2+ models for biomolecular simulations, we focus on the ability to which 17 different pairwise potential Mg2+ models, which belong to the most mature force fields for modeling nucleic acid dynamics, can simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. These represent a balanced set of solution properties that serve as a useful departure point from which robust models for molecular dynamics simulations of biological processes can be developed by tuning pairwise interaction parameters.