Journal of Computational Chemistry
Copyright © 2013 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
- Multireference space without first solving the configuration interaction problem
Vitaly N. Glushkov and Xavier Assfeld
Article first published online: 3 DEC 2013 | DOI: 10.1002/jcc.23502
A method is presented for generating a compact multireference space for the ground and excited states without first solving the configuration interaction problem. The proposed scheme is applied to small molecules to illustrate and calibrate calculations. The expressions for the second-order corrections of many-body perturbation theory based on this multireference space keep the computational advantages of the genuine Møller–Plesset scheme.
- Are accurate computations of the 13C′ shielding feasible at the DFT level of theory?
Jorge A. Vila, Yelena A. Arnautova, Osvaldo A. Martin and Harold A. Scheraga
Article first published online: 3 DEC 2013 | DOI: 10.1002/jcc.23499
Accurate calculations of the 13C′ shielding are two orders of magnitude more demanding of CPU time than the computation of the 13Cα shielding and, hence, difficult to achieve in a reasonable amount of time. Recent progress in the development of a powerful new type of quantum computers opens a new venue to solve scientific problems. Consequently, the development of new and more accurate validation methods for protein structures may be possible in the near future.
- A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes
Dimas Suárez, Natalia Díaz and Ramón López
Article first published online: 2 DEC 2013 | DOI: 10.1002/jcc.23503
The presence of multi-hapto or σ/π metal–ligand bonding still precludes the direct application of either pure MM or hybrid QM-MM methods to study the flexibility of bioorganometallic compounds. As an alternative, the conformational space of molybdocene–cysteine complexes is explored by performing molecular dynamics simulations using the PM6 method coupled with the COSMO solvation model. The structure and energy of the most stable conformers are refined by DFT calculations, including the DFT-D3 dispersion energy correction.
- Development and use of an atomistic CHARMM-based forcefield for peptoid simulation
Dina T. Mirijanian, Ranjan V. Mannige, Ronald N. Zuckermann and Stephen Whitelam
Article first published online: 29 NOV 2013 | DOI: 10.1002/jcc.23478
We used experiments and quantum mechanical calculations to develop an atomistic CHARMM-based forcefield for peptoids, technologically important positional isomers of peptides.
- Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Elda Rossi, Stefano Evangelisti, Antonio Laganà, Antonio Monari, Sergio Rampino, Marco Verdicchio, Kim K. Baldridge, Gian Luigi Bendazzoli, Stefano Borini, Renzo Cimiraglia, Celestino Angeli, Peter Kallay, Hans P. Lüthi, Kenneth Ruud, José Sanchez-Marin, Anthony Scemama, Peter G. Szalay and Attila Tajti
Article first published online: 28 NOV 2013 | DOI: 10.1002/jcc.23492
Given today's computing infrastructure (distributed services, cloud computing), the ability of application programs to communicate (interoperate) with each other becomes increasingly important. In quantum chemical modeling and simulation. However, a strong de facto standard for (exchange-)data formats is still missing. This article presents one possible solution (Q5/D5Cost) that allows the integration of programs representing a wide spectrum of applications (electronic structure calculation, molecular dynamics, post processing/visualization) into one workflow.