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
- Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6,13-dichloropentacene
Xu Zhang, Xiaodi Yang, Hua Geng, Guangjun Nan, Xingwen Sun, Jinyang Xi and Xin Xu
Article first published online: 24 MAR 2015 | DOI: 10.1002/jcc.23870
The hole and electron transport properties are theoretically studied for pentacene, pentathienoacene and 6,13-dichloropentacene. A detailed comparative calculation is carried out to gain insights in the theoretical design of organic transport materials.
- Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study
Claudia Loerbroks, Andreas Heimermann and Walter Thiel
Article first published online: 21 MAR 2015 | DOI: 10.1002/jcc.23898
Acid hydrolysis of cellulose yields glucose. This process is investigated computationally in water using two cellulose models (cellobiose and a 40-unit glucose chain) and explicit solvation. Hydrogen bonding is found to have a large impact on the reaction mechanism and on the barriers to hydrolysis. The results are compared to those from to a previous study with implicit solvation.
- Protein alignment: Exact versus approximate. An illustration
Milan Randić and Tomaž Pisanski
Article first published online: 19 MAR 2015 | DOI: 10.1002/jcc.23892
From the list of sequential labels for each adjacent pair of amino acid of two proteins one finds for all pairs of amino acids locations at which they have the same difference in labels. By ordering pairs having the same difference one finds segments at which two proteins have the same amino acids fragments. This information allows construction of the exact alignment of two proteins.
- An anisotropic coarse-grained model based on Gay–Berne and electric multipole potentials and its application to simulate a DMPC bilayer in an implicit solvent model
Hujun Shen, Yan Li, Peijun Xu, Xiaofang Li, Huiying Chu, Dinglin Zhang and Guohui Li
Article first published online: 18 MAR 2015 | DOI: 10.1002/jcc.23895
The promising performance of an anisotropic coarse-grained model (so-called GBEMP) has been demonstrated in modeling a DMPC lipid bilayer. A 72-DMPC bilayer system was used for testing the performance of the GBEMP model, and it has shown a few important structural properties. In addition, the atomistic and experimental results for electron density profiles and order parameters can be reproduced reasonably well by this GBEMP model.
- Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material
Jose L. Mendoza-Cortes, Qi An, William A. Goddard III, Caichao Ye and Sergey Zybin
Article first published online: 18 MAR 2015 | DOI: 10.1002/jcc.23893
The two most stable isomers of Di-tetrazine-tetroxide (DTTO), c1 and c2, were used to predict the most stable polymorphs of DTTO. For the c1 isomer, the most stable polymorph has P212121 space group with a density of 1.96 g/cm3. Conversely, for the c2 isomer, the most stable polymorph has Pbca space group with a density of 1.98 g/cm3. These predicted densities are among the highest of current energetic materials.