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: 3.601
ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- SLIM: An improved generalized Born implicit membrane model (pages 2027–2039)
Julia Setzler, Carolin Seith, Martin Brieg and Wolfgang Wenzel
Article first published online: 22 SEP 2014 | DOI: 10.1002/jcc.23717
Including membranes in continuum implicit membrane models is challenging due to the different dielectric regions necessary to model electrostatic solvation effects inside the membrane. A novel scheme that enables the treatment of such environments with the computationally efficient generalized Born model in molecular simulations is proposed. This approach correctly captures electrostatic effects not present in previous generalized Born-based membrane models, and therefore, provides an important prerequisite of a qualitatively correct implicit membrane model.
- Melting of icosahedral nickel clusters under hydrostatic pressure
Bing Fu, Li Chen, Feifei Wang, Yiqun Xie and Xiang Ye
Article first published online: 21 SEP 2014 | DOI: 10.1002/jcc.23739
Since nickel–iron mixture is one kind of dominant components in terrestrial planet lower mantle, melting of nickel under hydrostatic pressure is always an interesting topic. In this work, the melting behaviors of icosahedral nickel clusters under hydrostatic pressure have been studied by constant-pressure molecular dynamic simulation. This work is intended to provide a better understanding for the thermal properties of nickel cluster and will help to develop new nanomaterials under hydrostatic pressure.
- Distinguishing between keto–enol and acid–base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants
Olle Falklöf and Bo Durbeej
Article first published online: 16 SEP 2014 | DOI: 10.1002/jcc.23735
Aqueous keto–enol and acid–base excited-state equilibrium constants between six neutral, monoanionic, and dianionic forms of oxyluciferin—the cofactor responsible for the bioluminescence of firefly luciferase—are for the first time calculated from free energies of a Born–Haber cycle, rather than using the Förster equation. Thereby, it is found that the phenolate-keto-OxyLH– monoanion is the preferred excited-state form of oxyluciferin in aqueous solution, attributing a potential key role to this species in the bioluminescence of fireflies.
- Using chiral molecules as an approach to address low-druggability recognition sites
Xavier Lucas and Stefan Günther
Article first published online: 16 SEP 2014 | DOI: 10.1002/jcc.23726
Using chiral molecules as an approach to address low-druggability recognition sites The reported theoretical study on the DrugBank database shows that the content of chiral atoms or structural complexity correlates well with relevant physicochemical properties of drugs and their target's recognition site, including its hydrophobic character and druggability. The reported results set the basis for a better understanding of protein–drug recognition and for the inclusion of target information in the filtering of large ligand libraries for drug discovery.
- Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size molecules
Ryoichi Fukuda and Masahiro Ehara
Article first published online: 15 SEP 2014 | DOI: 10.1002/jcc.23729
The efficiency and accuracy of the perturbation-selection for the SAC-CI calculations are investigated for excited states of 21 medium-size molecules. Benchmark SAC-CI calculations with up to 110 million operators are performed. The efficiency of the selection using the canonical and localized MO (LMO) is also examined. Except for highly symmetric molecules, using LMOs improves the efficiency and accuracy. The perturbation-selection with LMOs is a promising method for excited states in larger molecules.