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WIREs Comput Mol Sci
Impact Factor: 14.016
Wiley Interdisciplinary Reviews:
Computational Molecular Science
Volume 7 Issue 5 (September/October 2017)
Page 0 - 0

Cover Image

Cover Image, Volume 7, Issue 5
Published Online: Aug 10 2017
DOI: 10.1002/wcms.1339
The cover image, by Adam W. Duster et al., is based on the Advanced Review Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?, DOI: 10.1002/wcms.1310.
Abstract Full article on Wiley Online Library:   HTML | PDF

Overview

Polarizable force field development for lipids and their efficient applications in membrane proteins
Published Online: Apr 26 2017
DOI: 10.1002/wcms.1312
The ball‐and‐stick scheme of a lipid bilayer molecule and its corresponding electrostatic potential surface under polarizable force field.
Abstract Full article on Wiley Online Library:   HTML | PDF

Advanced Reviews

Protein design: from computer models to artificial intelligence
Published Online: May 24 2017
DOI: 10.1002/wcms.1318
Design of proteins with desired functions is within reach thanks to the combination of computational biology and computer learning.
Abstract Full article on Wiley Online Library:   HTML | PDF
Prospects of spintronics based on 2D materials
Published Online: Apr 21 2017
DOI: 10.1002/wcms.1313
Spin‐dependent transport property of zigzag graphene nanoribbon and schematics of theoretical design of spintronic device element (insets). The spin‐polarization and flow direction of electric current in the graphene nanoribbon can be controlled by magnetization of the electrodes and the bias voltage, allowing implementation of spin logic gates. , spin up, antiparallel magnetization; , spin down, antiparallel magnetization; , spin up, parallel magnetization; , spin down, parallel magnetization.
Abstract Full article on Wiley Online Library:   HTML | PDF
Accelerating physical simulations of proteins by leveraging external knowledge
Published Online: Apr 19 2017
DOI: 10.1002/wcms.1309
Board games such as chess and Go have been computational grand challenges because of the large number of options to explore. Computer successes in defeating human grand masters were not just because of raw hardware power, but also due to clever heuristics. Folding proteins requires surmounting even bigger computational search problems, even though nature finds those states through physics rapidly, usually within seconds. A broad range of STEM problems could benefit from combining physics with new heuristics approaches.
Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
Published Online: Apr 17 2017
DOI: 10.1002/wcms.1310
Adaptive QM/MM reclassifies atoms as QM or MM on the fly in a smooth manner during dynamics simulations, allowing the location and contents of the QM subsystem to be updated as needed.
Abstract Full article on Wiley Online Library:   HTML | PDF
3D modeling of chromatin structure: is there a way to integrate and reconcile single cell and population experimental data?
Published Online: Apr 10 2017
DOI: 10.1002/wcms.1308
Graphical comparison of the two orthogonal ways of interrogating the genome three‐dimensional structure. Left panel depicts frequency of cross‐linking with respect the genomic distance of the interacting loci in a typical 3C‐based experiment. Right panel represents a typical image from light microscopy depicting distance of loci in a chromosome.
Abstract Full article on Wiley Online Library:   HTML | PDF

Focus Article

About P‐glycoprotein: a new drugable domain is emerging from structural data
Published Online: May 04 2017
DOI: 10.1002/wcms.1316
New studies identified a specific domain within the P‐glycoprotein structure that can block conformational changes leading to efflux.
Abstract Full article on Wiley Online Library:   HTML | PDF

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