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WIREs Comput Mol Sci
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Molecular Structures

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Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases

Advanced Review
Alfonso T. García‐Sosa, Paul A. Nguewa, José Peña‐Guerrero
Published Online: Jan 05 2021
DOI:10.1002/wcms.1513

Abstract Full article on Wiley Online Library:   HTML | PDF
Aromaticity of nucleic acid bases

Overview
Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Published Online: Dec 14 2020
DOI:10.1002/wcms.1509

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational aspects towards understanding the photoprocesses in eumelanin

Focus Article
Debashree Ghosh
Published Online: Oct 12 2020
DOI:10.1002/wcms.1505

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen bond design principles

Overview
Lucas J. Karas, Chia‐Hua Wu, Ranjita Das, Judy I‐Chia Wu
Published Online: May 16 2020
DOI:10.1002/wcms.1477

Abstract Full article on Wiley Online Library:   HTML | PDF
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Advanced Review
Yunwen Tao, Wenli Zou, Elfi Kraka
Published Online: May 11 2020
DOI:10.1002/wcms.1480

Abstract Full article on Wiley Online Library:   HTML | PDF
Structural prediction of protein interactions and docking using conservation and coevolution

Advanced Review
Jessica Andreani, Chloé Quignot, Raphael Guerois
Published Online: May 02 2020
DOI:10.1002/wcms.1470

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational predictions of two‐dimensional anode materials of metal‐ion batteries

Overview
Jianyan Lin, Tong Yu, Fanjunjie Han, Guochun Yang
Published Online: Mar 18 2020
DOI:10.1002/wcms.1473

Abstract Full article on Wiley Online Library:   HTML | PDF
Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction

Advanced Review
Jing‐Xuan Zhang, Fu Kit Sheong, Zhenyang Lin
Published Online: Mar 17 2020
DOI:10.1002/wcms.1469

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Wei Wu, Zhen Tang, Peifeng Su
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460

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Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Focus Article
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461

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Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Advanced Review
Róbert Izsák
Published Online: Sep 12 2019
DOI:10.1002/wcms.1445

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Advanced Review
Giovanni Bistoni
Published Online: Aug 22 2019
DOI:10.1002/wcms.1442

Abstract Full article on Wiley Online Library:   HTML | PDF
Quasistructural molecules

Advanced Review
Attila G. Császár, Csaba Fábri, János Sarka
Published Online: Jul 24 2019
DOI:10.1002/wcms.1432

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?

Advanced Review
Cunliang Geng, Li C. Xue, Jorge Roel‐Touris, Alexandre M. J. J. Bonvin
Published Online: Jan 15 2019
DOI:10.1002/wcms.1410

Abstract Full article on Wiley Online Library:   HTML | PDF
Parity violation

Advanced Review
Jürgen Stohner, Robert Berger
Published Online: Jan 02 2019
DOI:10.1002/wcms.1396

Abstract Full article on Wiley Online Library:   HTML | PDF
Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies

Overview
Rita C. Acúrcio, Anna Scomparin, Ronit Satchi‐Fainaro, Helena F. Florindo, Rita C. Guedes
Published Online: Oct 29 2018
DOI:10.1002/wcms.1397

Abstract Full article on Wiley Online Library:   HTML | PDF
Perspective on computational simulations of glycosaminoglycans

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

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

Advanced Review
Miguel A. Abdo, Gabriel dos Passos Gomes, Igor V. Alabugin
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
Daniel‐Adriano Silva, Enrique Marcos
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
Damien Thompson, Liang Xu, Shayon Bhattacharya
Published Online: Feb 13 2018
DOI:10.1002/wcms.1359

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

Advanced Review
Gernot Frenking, Diego M. Andrada, Moritz von Hopffgarten, Lili Zhao
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
Marc A. Marti‐Renom, François Serra, François Le Dily
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
Zhenquan Hu, H.C. Stephen Chan, Shuguang Yuan
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
Michitoshi Hayashi, Keisuke Tominaga, Houng‐Wei Wang, Feng Zhang
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 pKa 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
Exploiting the potential energy landscape to sample free energy

Overview
Andrew J. Ballard, Stefano Martiniani, Jacob D. Stevenson, Sandeep Somani, David J. Wales
Published Online: Mar 20 2015
DOI:10.1002/wcms.1217

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules

Advanced Review
Michael Filatov
Published Online: Nov 17 2014
DOI:10.1002/wcms.1209

Abstract Full article on Wiley Online Library:   HTML | PDF
The topology of fullerenes

Focus Article
Peter Schwerdtfeger, Lukas N Wirz, James Avery
Published Online: Oct 27 2014
DOI:10.1002/wcms.1207

Abstract Full article on Wiley Online Library:   HTML | PDF
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Advanced Review
Andreas Dreuw, Michael Wormit
Published Online: Sep 26 2014
DOI:10.1002/wcms.1206

Abstract Full article on Wiley Online Library:   HTML | PDF
Direct methods for computing single‐molecule entropies from molecular simulations

Advanced Review
Dimas Suárez, Natalia Díaz
Published Online: Jul 25 2014
DOI:10.1002/wcms.1195

Abstract Full article on Wiley Online Library:   HTML | PDF
Protein–ligand interaction databases: advanced tools to mine activity data and interactions on a structural level

Advanced Review
Therese Inhester, Matthias Rarey
Published Online: Jul 21 2014
DOI:10.1002/wcms.1192

Abstract Full article on Wiley Online Library:   HTML | PDF
The many faces of halogen bonding: a review of theoretical models and methods

Advanced Review
Lando P. Wolters, Patric Schyman, Mariela J. Pavan, William L. Jorgensen, F. Matthias Bickelhaupt, Sebastian Kozuch
Published Online: Jun 09 2014
DOI:10.1002/wcms.1189

Abstract Full article on Wiley Online Library:   HTML | PDF
Modern 2D QSAR for drug discovery

Advanced Review
David Wood, Richard A. Lewis
Published Online: Apr 25 2014
DOI:10.1002/wcms.1187

Abstract Full article on Wiley Online Library:   HTML | PDF
Enediynes, enyne‐allenes, their reactions, and beyond

Advanced Review
Elfi Kraka, Dieter Cremer
Published Online: Oct 08 2013
DOI:10.1002/wcms.1174

Abstract Full article on Wiley Online Library:   HTML | PDF
Wavefunction methods for the accurate characterization of water clusters

Advanced Review
J. Coleman Howard, Gregory S. Tschumper
Published Online: Sep 04 2013
DOI:10.1002/wcms.1168

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Advanced Review
Georg Jansen
Published Online: Aug 22 2013
DOI:10.1002/wcms.1164

Abstract Full article on Wiley Online Library:   HTML | PDF
Compliance constants: are they of any real use?

Opinion
Jon Baker
Published Online: Jul 19 2013
DOI:10.1002/wcms.1155

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐forbidden reactions: computational insight into mechanisms and kinetics

Advanced Review
Jeremy N. Harvey
Published Online: Jun 06 2013
DOI:10.1002/wcms.1154

Abstract Full article on Wiley Online Library:   HTML | PDF
Elementary electron transfer reactions: from basic concepts to recent computational advances

Overview
Raffaele Borrelli, Andrea Peluso
Published Online: Mar 18 2013
DOI:10.1002/wcms.1147

Abstract Full article on Wiley Online Library:   HTML | PDF
Tautomerism in nucleic acid bases and base pairs: a brief overview

Overview
Manoj K. Shukla, Jerzy Leszczynski
Published Online: Feb 22 2013
DOI:10.1002/wcms.1145

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding the dynamics behind photoisomerization of light‐driven molecular rotary motors

Overview
Michael Filatov
Published Online: Dec 19 2012
DOI:10.1002/wcms.1135

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

Advanced Review
Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
Published Online: Sep 13 2012
DOI:10.1002/wcms.1115

Abstract Full article on Wiley Online Library:   HTML | PDF
Structure–reactivity relationships for aromatic molecules: electrostatic potentials at nuclei and electrophile affinity indices

Advanced Review
Boris Galabov, Sonia Ilieva, Gergana Koleva, Wesley D. Allen, Henry F. Schaefer III, Paul von R. Schleyer
Published Online: Aug 08 2012
DOI:10.1002/wcms.1112

Abstract Full article on Wiley Online Library:   HTML | PDF
σ‐Holes

Overview
Timothy Clark
Published Online: Aug 08 2012
DOI:10.1002/wcms.1113

Abstract Full article on Wiley Online Library:   HTML | PDF
Electron transport and optical properties of curved aromatics

Overview
Laura Zoppi, Jay S. Siegel, Kim K. Baldridge
Published Online: Jul 12 2012
DOI:10.1002/wcms.1107

Abstract Full article on Wiley Online Library:   HTML | PDF
Determination of enthalpies (‘Heats’) of formation

Advanced Review
Donald W. Rogers, Andreas A. Zavitsas, Nikita Matsunaga
Published Online: Jul 10 2012
DOI:10.1002/wcms.1109

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanical properties of silicon nanowires

Overview
Al'ona Furmanchuk, Olexandr Isayev, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski
Published Online: Jun 22 2012
DOI:10.1002/wcms.1108

Abstract Full article on Wiley Online Library:   HTML | PDF
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics

Overview
Feliu Maseras, W. M. C. Sameera
Published Online: Jan 17 2012
DOI:10.1002/wcms.1092

Abstract Full article on Wiley Online Library:   HTML | PDF
π‐Conjugation

Overview
Begoña Milián‐Medina, Johannes Gierschner
Published Online: Nov 16 2011
DOI:10.1002/wcms.95

Abstract Full article on Wiley Online Library:   HTML | PDF
Polyarene anions: interplay between theory and experiment

Advanced Review
David Eisenberg, Roy Shenhar
Published Online: Sep 15 2011
DOI:10.1002/wcms.88

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin–orbit coupling and intersystem crossing in molecules

Advanced Review
Christel M. Marian
Published Online: Jul 22 2011
DOI:10.1002/wcms.83

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanisms of branch formation in metal‐catalyzed ethene polymerization

Advanced Review
Peter H. M. Budzelaar
Published Online: Jul 05 2011
DOI:10.1002/wcms.79

Abstract Full article on Wiley Online Library:   HTML | PDF
Homodesmotic reactions for thermochemistry

Advanced Review
Steven E. Wheeler
Published Online: Jun 29 2011
DOI:10.1002/wcms.72

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

Advanced Review
Moritz von Hopffgarten, Gernot Frenking
Published Online: Jun 28 2011
DOI:10.1002/wcms.71

Abstract Full article on Wiley Online Library:   HTML | PDF
Natural bond orbital methods

Advanced Review
Eric D. Glendening, Clark R. Landis, Frank Weinhold
Published Online: Jun 20 2011
DOI:10.1002/wcms.51

Abstract Full article on Wiley Online Library:   HTML | PDF
Global optimization

Advanced Review
Bernd Hartke
Published Online: May 12 2011
DOI:10.1002/wcms.70

Abstract Full article on Wiley Online Library:   HTML | PDF
Carbodicarbenes—divalent carbon(0) compounds exhibiting carbon–carbon donor–acceptor bonds

Overview
Gernot Frenking, Ralf Tonner
Published Online: May 10 2011
DOI:10.1002/wcms.53

Abstract Full article on Wiley Online Library:   HTML | PDF
Organocatalysis: acylation catalysts

Advanced Review
Evgeny Larionov, Hendrik Zipse
Published Online: Apr 15 2011
DOI:10.1002/wcms.48

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles prediction of acidities in the gas and solution phase

Overview
Michelle L. Coote, Junming Ho
Published Online: Mar 30 2011
DOI:10.1002/wcms.43

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

Advanced Review
Donald H. Aue
Published Online: Mar 10 2011
DOI:10.1002/wcms.12

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrocarbon σ‐radical cations

Advanced Review
Tatyana E. Shubina, Andrey A. Fokin
Published Online: Mar 10 2011
DOI:10.1002/wcms.24

Abstract Full article on Wiley Online Library:   HTML | PDF
Cross‐conjugation

Overview
Peter A. Limacher, Hans P. Lüthi
Published Online: Feb 25 2011
DOI:10.1002/wcms.16

Abstract Full article on Wiley Online Library:   HTML | PDF
The electrostatic potential: an overview

Overview
Jane S. Murray, Peter Politzer
Published Online: Feb 18 2011
DOI:10.1002/wcms.19

Abstract Full article on Wiley Online Library:   HTML | PDF
Pseudopotentials and modelpotentials

Overview
Michael Dolg, Xiaoyan Cao
Published Online: Feb 18 2011
DOI:10.1002/wcms.28

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarization effects in molecular interactions

Overview
F. Javier Luque, François Dehez, Christophe Chipot, Modesto Orozco
Published Online: Feb 03 2011
DOI:10.1002/wcms.32

Abstract Full article on Wiley Online Library:   HTML | PDF
The Cope rearrangement—the first born of a great family

Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17

Abstract Full article on Wiley Online Library:   HTML | PDF
Algorithm improvements for molecular dynamics simulations

Advanced Review
Per Larsson, Berk Hess, Erik Lindahl
Published Online: Jan 21 2011
DOI:10.1002/wcms.3

Abstract Full article on Wiley Online Library:   HTML | PDF
Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review

Advanced Review
Hans‐Christian Ehrlich, Matthias Rarey
Published Online: Jan 21 2011
DOI:10.1002/wcms.5

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

Advanced Review
Igor V. Alabugin, Kerry M. Gilmore, Paul W. Peterson
Published Online: Jan 21 2011
DOI:10.1002/wcms.6

Abstract Full article on Wiley Online Library:   HTML | PDF
Going with the flow: WIREs Computational Molecular Science

Editorial Commentary
Peter R. Schreiner
Published Online: Jan 21 2011
DOI:10.1002/wcms.9

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational chemogenomics

Overview
Edgar Jacoby
Published Online: Jan 21 2011
DOI:10.1002/wcms.11

Abstract Full article on Wiley Online Library:   HTML | PDF
Organocatalysis: Cinchona catalysts

Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2

Abstract Full article on Wiley Online Library:   HTML | PDF
Correlation diagram approach as a tool for interpreting chemistry: an introductory overview

Overview
Hajime Hirao
Published Online: Jan 21 2011
DOI:10.1002/wcms.20

Abstract Full article on Wiley Online Library:   HTML | PDF
Discrete molecular dynamics

Overview
Elizabeth A. Proctor, Feng Ding, Nikolay V. Dokholyan
Published Online: Jan 21 2011
DOI:10.1002/wcms.4

Abstract Full article on Wiley Online Library:   HTML | PDF
A primer on qualitative valence bond theory – a theory coming of age

Overview
Sason Shaik, Philippe C. Hiberty
Published Online: Jan 21 2011
DOI:10.1002/wcms.7

Abstract Full article on Wiley Online Library:   HTML | PDF
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