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WIREs Comput Mol Sci
Impact Factor: 14.016
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 7 Issue 2 (March/April 2017)
Page 0 - 0

Cover Image

Cover Image, Volume 7, Issue 2
Published Online: Feb 10 2017
DOI: 10.1002/wcms.1303
The cover image, by Shuguang Yuan et al., is based on the Software Focus Using PyMOL as a platform for computational drug design, DOI: 10.1002/wcms.1298.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overviews

Prediction of two‐dimensional materials by the global optimization approach
Published Online: Dec 16 2016
DOI: 10.1002/wcms.1295
Flow chart of the global optimization approach for predicting 2D materials and typical 2D structures discovered with this approach.
Abstract Full article on Wiley Online Library:   HTML | PDF
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Published Online: Sep 01 2016
DOI: 10.1002/wcms.1281
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Generalized energy‐based fragmentation approach for modeling condensed phase systems
Published Online: Jan 19 2017
DOI: 10.1002/wcms.1297
Within the PBC‐GEBF approach, the calculation of periodic systems, for which conventional post‐HF method is hardly feasible, can be reduced as a series of calculations of electrostatically embedded molecular subsystems, for which post‐HF calculations can be routinely performed with existing molecular quantum chemistry packages.
Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical modeling of surface and tip‐enhanced Raman spectroscopies
Published Online: Dec 23 2016
DOI: 10.1002/wcms.1293
Experimental and theoretical illustrations of surface and tip‐enhanced Raman spectroscopies.
Abstract Full article on Wiley Online Library:   HTML | PDF
Isomerization of sp 2 ‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene
Published Online: Sep 12 2016
DOI: 10.1002/wcms.1283
The isomerization of sp2‐hybridized carbon network, which is equivalent to the in‐plane rotation of a CC bond, is the key mechanism of structural transformation and defect evolution of fullerenes, carbon nanotubes, carbon peapods, and graphene.
Abstract Full article on Wiley Online Library:   HTML | PDF

Software Focus

Using PyMOL as a platform for computational drug design
Published Online: Jan 05 2017
DOI: 10.1002/wcms.1298
The in situ drug design in PyMOL, guided by the predicted hydration sites in the binding pocket.
Abstract Full article on Wiley Online Library:   HTML | PDF

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