Journal of Computational Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.835
ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Shape-based virtual screening with volumetric aligned molecular shapes
David Ryan Koes and Carlos J. Camacho
Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23690
Volumetric aligned molecular shapes provide a way to screen libraries of molecular shapes that approaches the speed of the fastest shape-based methods and the accuracy of the most successful shape-based methods which are orders of magnitude slower. Volumetric aligned molecular shapes also offer a novel minimum/maximum shape constraint search that allows the user to precisely specify the desired shape and search millions of shapes in a fraction of a second.
- CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives
Stefano Pelloni and Inmaculada García Cuesta
Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23689
Chiral discrimination by NMR spectroscopy might be achieved through the pseudo-scalar derived from the dipole shielding polarizability tensor, which has opposite sign in each enantiomer and is zero for achiral molecules. An accurate theoretical description of the magnitude is of fundamental importance to be susceptible of being unequivocally confirmed by experiment. CCSD calculations of the pseudo-scalar in oxaziridine derivatives show important effects caused by the chiral nuclei 19F and 31P.
- Coarse-grained molecular dynamics simulations of protein–ligand binding
Tatsuki Negami, Kentaro Shimizu and Tohru Terada
Article first published online: 20 JUL 2014 | DOI: 10.1002/jcc.23693
Coarse-grained molecular dynamics simulations with the MARTINI force field were performed to reproduce the protein–ligand binding processes. Spatial distributions of the CG ligand molecules revealed potential ligand-binding sites on the protein surfaces other than the real ligand-binding sites. The ligands bound most strongly to the real ligand-binding sites. Analysis of the ligand fluxes demonstrated that the CG ligand molecules tended to enter the ligand-binding pockets through grooves on the protein surfaces.
- A two-scale approach to electron correlation in multiconfigurational perturbation theory (pages 1609–1617)
Pooria Farahani, Daniel Roca-Sanjuán and Francesco Aquilante
Article first published online: 15 JUL 2014 | DOI: 10.1002/jcc.23666
The presented local-correlation-type approach is shown to be effective in reducing the costs of multiconfigurational perturbation theory. This has implications for accurate modeling in spectroscopy and the photochemistry of large isolated and solvated molecules.
- DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements
Athanassios C. Tsipis
Article first published online: 10 JUL 2014 | DOI: 10.1002/jcc.23684
The spectroscopic constants and absorption spectra of neutral and charged diatomic molecules of group 11 and 14 elements formulated as [M2]+/0/− (M = Cu, Ag, Au), and [E2]+/0/− (E = C, Si, Ge, Sn, Pb) have been thoroughly investigated by means of electronic structure calculation methods at the DFT and TDDFT levels.