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WIREs Comput Mol Sci

Molecular Structures

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Perspective on computational simulations of glycosaminoglycans

Overview
Balaji Nagarajan, Nehru Viji Sankaranarayanan, Umesh R. Desai
Published Online: Sep 10 2018
DOI:10.1002/wcms.1388

Abstract Full article on Wiley Online Library:   HTML | PDF
Hyperconjugation

Advanced Review
Igor V. Alabugin, Gabriel dos Passos Gomes, Miguel A. Abdo
Published Online: Sep 06 2018
DOI:10.1002/wcms.1389

Abstract Full article on Wiley Online Library:   HTML | PDF
Essentials of de novo protein design: Methods and applications

Advanced Review
Enrique Marcos, Daniel‐Adriano Silva
Published Online: Jul 17 2018
DOI:10.1002/wcms.1374

Abstract Full article on Wiley Online Library:   HTML | PDF
Out‐compute drug side effects: Focus on cytochrome P450 2D6 modeling

Advanced Review
Charleen G. Don, Martin Smieško
Published Online: May 03 2018
DOI:10.1002/wcms.1366

Abstract Full article on Wiley Online Library:   HTML | PDF
Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment

Advanced Review
Shayon Bhattacharya, Liang Xu, Damien Thompson
Published Online: Feb 13 2018
DOI:10.1002/wcms.1359

Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis

Advanced Review
Lili Zhao, Moritz von Hopffgarten, Diego M. Andrada, Gernot Frenking
Published Online: Nov 10 2017
DOI:10.1002/wcms.1345

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular electrostatic potentials and noncovalent interactions

Overview
Jane S. Murray, Peter Politzer
Published Online: Jul 18 2017
DOI:10.1002/wcms.1326

Abstract Full article on Wiley Online Library:   HTML | PDF
Thiolate‐protected gold nanoclusters: structural prediction and the understandings of electronic stability from first principles simulations

Advanced Review
Zhongyun Ma, Pu Wang, Lin Xiong, Yong Pei
Published Online: May 04 2017
DOI:10.1002/wcms.1315

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?

Advanced Review
François Le Dily, François Serra, Marc A. Marti‐Renom
Published Online: Apr 10 2017
DOI:10.1002/wcms.1308

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized energy‐based fragmentation approach for modeling condensed phase systems

Advanced Review
Tao Fang, Yunzhi Li, Shuhua Li
Published Online: Jan 19 2017
DOI:10.1002/wcms.1297

Abstract Full article on Wiley Online Library:   HTML | PDF
Using PyMOL as a platform for computational drug design

Software Focus
Shuguang Yuan, H.C. Stephen Chan, Zhenquan Hu
Published Online: Jan 05 2017
DOI:10.1002/wcms.1298

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical modeling of surface and tip‐enhanced Raman spectroscopies

Advanced Review
Wei Hu, Sai Duan, Yi Luo
Published Online: Dec 23 2016
DOI:10.1002/wcms.1293

Abstract Full article on Wiley Online Library:   HTML | PDF
Calculations of magnetically induced current densities: theory and applications

Advanced Review
Dage Sundholm, Heike Fliegl, Raphael J.F. Berger
Published Online: Jun 13 2016
DOI:10.1002/wcms.1270

Abstract Full article on Wiley Online Library:   HTML | PDF
The Baldwin rules: revised and extended

Advanced Review
Kerry Gilmore, Rana K. Mohamed, Igor V. Alabugin
Published Online: Apr 27 2016
DOI:10.1002/wcms.1261

Abstract Full article on Wiley Online Library:   HTML | PDF
The uniform electron gas

Advanced Review
Pierre‐François Loos, Peter M. W. Gill
Published Online: Apr 22 2016
DOI:10.1002/wcms.1257

Abstract Full article on Wiley Online Library:   HTML | PDF
Mixing of intermolecular and intramolecular vibrations in optical phonon modes: terahertz spectroscopy and solid‐state density functional theory

Advanced Review
Feng Zhang, Houng‐Wei Wang, Keisuke Tominaga, Michitoshi Hayashi
Published Online: Mar 31 2016
DOI:10.1002/wcms.1256

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonlinear optical properties in open‐shell molecular systems

Overview
Masayoshi Nakano, Benoît Champagne
Published Online: Feb 25 2016
DOI:10.1002/wcms.1242

Abstract Full article on Wiley Online Library:   HTML | PDF
Rh chemistry through the eyes of theory

Overview
Urs Gellrich, Thorsten Koslowski
Published Online: Feb 25 2016
DOI:10.1002/wcms.1250

Abstract Full article on Wiley Online Library:   HTML | PDF
The virtual multifrequency spectrometer: a new paradigm for spectroscopy

Advanced Review
Vincenzo Barone
Published Online: Jan 22 2016
DOI:10.1002/wcms.1238

Abstract Full article on Wiley Online Library:   HTML | PDF
Reactions that involve tunneling by carbon and the role that calculations have played in their study

Advanced Review
Weston Thatcher Borden
Published Online: Nov 25 2015
DOI:10.1002/wcms.1235

Abstract Full article on Wiley Online Library:   HTML | PDF
Theory and practice of uncommon molecular electronic configurations

Advanced Review
Ganna Gryn'ova, Michelle L. Coote, Clemence Corminboeuf
Published Online: Oct 26 2015
DOI:10.1002/wcms.1233

Abstract Full article on Wiley Online Library:   HTML | PDF
Communications on quantum similarity (4): collective distances computed by means of similarity matrices, as generators of intrinsic ordering among quantum multimolecular polyhedra

Advanced Review
Ramon Carbó‐Dorca, Diego Barragán
Published Online: Aug 28 2015
DOI:10.1002/wcms.1223

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?

Advanced Review
Christin Rakers, Marcel Bermudez, Bettina G. Keller, Jérémie Mortier, Gerhard Wolber
Published Online: Jul 27 2015
DOI:10.1002/wcms.1222

Abstract Full article on Wiley Online Library:   HTML | PDF
The activation strain model and molecular orbital theory

Advanced Review
Lando P. Wolters, F. Matthias Bickelhaupt
Published Online: May 18 2015
DOI:10.1002/wcms.1221

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational estimation of pK a values

Overview
Paul G. Seybold, George C. Shields
Published Online: Mar 24 2015
DOI:10.1002/wcms.1218

Abstract Full article on Wiley Online Library:   HTML | PDF
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