Noncovalent interactions in biochemistry
Overview
Kevin E. Riley, Pavel Hobza
Published Online: Jan 21 2011
DOI:10.1002/wcms.8
How to cite this WIREs title:
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WIREs Comput Mol Sci
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Structure and Mechanism
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems
Advanced Review
Lisa Pecher, Ralf Tonner
Published Online: Nov 16 2018
DOI:10.1002/wcms.1401
Molecular dynamics simulations of macromolecular crystals
Advanced Review
David S. Cerutti, David A. Case
Published Online: Nov 16 2018
DOI:10.1002/wcms.1402
Exploring high‐dimensional free energy landscapes of chemical reactions
Focus Article
Shalini Awasthi, Nisanth N. Nair
Published Online: Nov 16 2018
DOI:10.1002/wcms.1398
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
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
Overview
David J. Huggins, Philip C. Biggin, Marc A. Dämgen, Jonathan W. Essex, Sarah A. Harris, Richard H. Henchman, Syma Khalid, Antonija Kuzmanic, Charles A. Laughton, Julien Michel, Adrian J. Mulholland, Edina Rosta, Mark S. P. Sansom, Marc W. van der Kamp
Published Online: Sep 27 2018
DOI:10.1002/wcms.1393
Electronic energy transfer in biomacromolecules
Advanced Review
Lorenzo Cupellini, Marina Corbella, Benedetta Mennucci, Carles Curutchet
Published Online: Sep 13 2018
DOI:10.1002/wcms.1392
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
Hyperconjugation
Advanced Review
Igor V. Alabugin, Gabriel dos Passos Gomes, Miguel A. Abdo
Published Online: Sep 06 2018
DOI:10.1002/wcms.1389
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes
Advanced Review
Matthias Heyden
Published Online: Aug 30 2018
DOI:10.1002/wcms.1390
The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials
Advanced Review
Yu‐Chen Wang, Yaling Ke, Yi Zhao
Published Online: Jul 24 2018
DOI:10.1002/wcms.1375
High‐throughput computational screening of layered and two‐dimensional materials
Overview
Xu Zhang, An Chen, Zhen Zhou
Published Online: Jul 24 2018
DOI:10.1002/wcms.1385
Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials
Overview
Jun Zhao, Zheng‐Hang Qi, Yong Xu, Jun Dai, Xiao Cheng Zeng, Wanlin Guo, Jing Ma
Published Online: Jul 20 2018
DOI:10.1002/wcms.1387
Eukaryotic cell dynamics from crawlers to swimmers
Advanced Review
H. G. Othmer
Published Online: Jul 19 2018
DOI:10.1002/wcms.1376
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
Microkinetic modeling in homogeneous catalysis
Advanced Review
Maria Besora, Feliu Maseras
Published Online: Jun 01 2018
DOI:10.1002/wcms.1372
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method
Advanced Review
Mario Motta, Shiwei Zhang
Published Online: May 25 2018
DOI:10.1002/wcms.1364
Material descriptors for photocatalyst/catalyst design
Advanced Review
Xijun Wang, Guozhen Zhang, Li Yang, Edward Sharman, Jun Jiang
Published Online: May 08 2018
DOI:10.1002/wcms.1369
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
The rise of two‐dimensional van der Waals ferroelectrics
Overview
Menghao Wu, Puru Jena
Published Online: May 03 2018
DOI:10.1002/wcms.1365
Computational structure‐based drug design: Predicting target flexibility
Advanced Review
Jelisa Iglesias, Suwipa Saen‐oon, Robert Soliva, Victor Guallar
Published Online: Apr 29 2018
DOI:10.1002/wcms.1367
On flexible force fields for metal–organic frameworks: Recent developments and future prospects
Advanced Review
Jurn Heinen, David Dubbeldam
Published Online: Mar 25 2018
DOI:10.1002/wcms.1363
Quantum‐mechanical condensed matter simulations with CRYSTAL
Software Focus
Roberto Dovesi, Alessandro Erba, Roberto Orlando, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, Lorenzo Maschio, Michel Rérat, Silvia Casassa, Jacopo Baima, Simone Salustro, Bernard Kirtman
Published Online: Mar 04 2018
DOI:10.1002/wcms.1360
Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective
Overview
Xiao Tang, Aijun Du, Liangzhi Kou
Published Online: Feb 16 2018
DOI:10.1002/wcms.1361
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
Molecular simulations in drug delivery: Opportunities and challenges
Advanced Review
Ratna S. Katiyar, Prateek K. Jha
Published Online: Feb 01 2018
DOI:10.1002/wcms.1358
Periodic and fragment models based on the local correlation approach
Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357
The GW approximation: content, successes and limitations
Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344
Growth control, interface behavior, band alignment, and potential device applications of 2D lateral heterostructures
Advanced Review
Jijun Zhao, Kai Cheng, Nannan Han, Junfeng Zhang
Published Online: Nov 29 2017
DOI:10.1002/wcms.1353
The sensing mechanism studies of the fluorescent probes with electronically excited state calculations
Advanced Review
Guang‐Yue Li, Ke‐Li Han
Published Online: Nov 17 2017
DOI:10.1002/wcms.1351
Methods for exploring reaction space in molecular systems
Advanced Review
Amanda L. Dewyer, Alonso J. Argüelles, Paul M. Zimmerman
Published Online: Nov 16 2017
DOI:10.1002/wcms.1354
Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review
Advanced Review
Akarsh Verma, Avinash Parashar, M. Packirisamy
Published Online: Nov 13 2017
DOI:10.1002/wcms.1346
Water models for biomolecular simulations
Advanced Review
Alexey V. Onufriev, Saeed Izadi
Published Online: Nov 13 2017
DOI:10.1002/wcms.1347
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
Interaction entropy for computational alanine scanning in protein–protein binding
Overview
Linqiong Qiu, Yuna Yan, Zhaoxi Sun, Jianing Song, John Z.H. Zhang
Published Online: Oct 24 2017
DOI:10.1002/wcms.1342
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules
Advanced Review
Wei Wang, Siqin Cao, Lizhe Zhu, Xuhui Huang
Published Online: Oct 06 2017
DOI:10.1002/wcms.1343
The COSMO and COSMO‐RS solvation models
Advanced Review
Andreas Klamt
Published Online: Sep 28 2017
DOI:10.1002/wcms.1338
P y SCF: the Python‐based simulations of chemistry framework
Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340
Hydrogen‐rich superconductors at high pressures
Advanced Review
Hui Wang, Xue Li, Guoying Gao, Yinwei Li, Yanming Ma
Published Online: Sep 05 2017
DOI:10.1002/wcms.1330
Reaction coordinates and transition states in enzymatic catalysis
Advanced Review
Kirill Zinovjev, Iñaki Tuñón
Published Online: Sep 04 2017
DOI:10.1002/wcms.1329
Integrative approaches in HIV ‐1 non‐nucleoside reverse transcriptase inhibitor design
Overview
Vasanthanathan Poongavanam, Vigneshwaran Namasivayam, Murugesan Vanangamudi, Hadi Al Shamaileh, Rakesh N Veedu, Jan Kihlberg, N Arul Murugan
Published Online: Aug 30 2017
DOI:10.1002/wcms.1328
Molecular electrostatic potentials and noncovalent interactions
Overview
Jane S. Murray, Peter Politzer
Published Online: Jul 18 2017
DOI:10.1002/wcms.1326
The fragment molecular orbital method: theoretical development, implementation in GAMESS , and applications
Advanced Review
Dmitri G. Fedorov
Published Online: Jun 20 2017
DOI:10.1002/wcms.1322
Recent advances in dynamic docking for drug discovery
Opinion
Marco De Vivo, Andrea Cavalli
Published Online: Jun 13 2017
DOI:10.1002/wcms.1320
Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations
Advanced Review
Yu Mao, Hai‐Feng Wang, P. Hu
Published Online: Jun 05 2017
DOI:10.1002/wcms.1321
Recent advances in the prediction of non‐ CYP450 ‐mediated drug metabolism
Advanced Review
Vaibhav A. Dixit, L. Arun Lal, Simran R. Agrawal
Published Online: Jun 02 2017
DOI:10.1002/wcms.1323
Protein design: from computer models to artificial intelligence
Advanced Review
Antonella Paladino, Filippo Marchetti, Silvia Rinaldi, Giorgio Colombo
Published Online: May 24 2017
DOI:10.1002/wcms.1318
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
About P‐glycoprotein: a new drugable domain is emerging from structural data
Focus Article
Ricardo J. Ferreira, Cátia A. Bonito, Maria José U. Ferreira, Daniel J.V.A. dos Santos
Published Online: May 04 2017
DOI:10.1002/wcms.1316
Molecular ‘time‐machines’ to unravel key biological events for drug design
Overview
Aravindhan Ganesan, Michelle L. Coote, Khaled Barakat
Published Online: May 02 2017
DOI:10.1002/wcms.1306
Rigidity theory for biomolecules: concepts, software, and applications
Advanced Review
Susanne M.A. Hermans, Christopher Pfleger, Christina Nutschel, Christian A. Hanke, Holger Gohlke
Published Online: Apr 27 2017
DOI:10.1002/wcms.1311
Polarizable force field development for lipids and their efficient applications in membrane proteins
Overview
Huiying Chu, Liaoran Cao, Xiangda Peng, Guohui Li
Published Online: Apr 26 2017
DOI:10.1002/wcms.1312
Low‐dimensional half‐metallic materials: theoretical simulations and design
Advanced Review
Xingxing Li, Jinlong Yang
Published Online: Apr 24 2017
DOI:10.1002/wcms.1314
Prospects of spintronics based on 2D materials
Advanced Review
Yuan Ping Feng, Lei Shen, Ming Yang, Aizhu Wang, Minggang Zeng, Qingyun Wu, Sandhya Chintalapati, Ching‐Ray Chang
Published Online: Apr 21 2017
DOI:10.1002/wcms.1313
Accelerating physical simulations of proteins by leveraging external knowledge
Advanced Review
Alberto Perez, Joseph A. Morrone, Ken A. Dill
Published Online: Apr 19 2017
DOI:10.1002/wcms.1309
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
Computational protein structure refinement: almost there, yet still so far to go
Advanced Review
Michael Feig
Published Online: Mar 28 2017
DOI:10.1002/wcms.1307
Nonadiabatic charge dynamics in novel solar cell materials
Advanced Review
Run Long, Oleg V. Prezhdo, Weihai Fang
Published Online: Mar 23 2017
DOI:10.1002/wcms.1305
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials
Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300
Hypercoordinate iodine( III ) promoted reactions and catalysis: an update on current mechanistic understanding
Overview
A. Sreenithya, K. Surya, Raghavan B. Sunoj
Published Online: Jan 20 2017
DOI:10.1002/wcms.1299
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
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
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
Emerging topological states in quasi‐two‐dimensional materials
Advanced Review
Huaqing Huang, Yong Xu, Jianfeng Wang, Wenhui Duan
Published Online: Dec 21 2016
DOI:10.1002/wcms.1296
First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure
Advanced Review
Johannes Hoja, Anthony M. Reilly, Alexandre Tkatchenko
Published Online: Dec 19 2016
DOI:10.1002/wcms.1294
Prediction of two‐dimensional materials by the global optimization approach
Overview
Teng Gu, Wei Luo, Hongjun Xiang
Published Online: Dec 16 2016
DOI:10.1002/wcms.1295
Challenges in large scale quantum mechanical calculations
Advanced Review
Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Published Online: Nov 07 2016
DOI:10.1002/wcms.1290
Isomerization of sp 2 ‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene
Advanced Review
Ziwei Xu, Zilin Liang, Feng Ding
Published Online: Sep 12 2016
DOI:10.1002/wcms.1283
Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen
Advanced Review
Gaoxue Wang, Ravindra Pandey, Shashi P. Karna
Published Online: Sep 07 2016
DOI:10.1002/wcms.1280
Recent developments of first‐principles force fields
Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282
Organic–inorganic interface simulation for new material discoveries
Overview
Sathish Kumar Ramakrishnan, Jie Zhu, Csilla Gergely
Published Online: Sep 01 2016
DOI:10.1002/wcms.1277
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Overview
Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria João Ramos
Published Online: Sep 01 2016
DOI:10.1002/wcms.1281
Optimal reaction coordinates
Advanced Review
Polina V. Banushkina, Sergei V. Krivov
Published Online: Aug 10 2016
DOI:10.1002/wcms.1276
Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes
Advanced Review
V. Stehr, R. F. Fink, M. Tafipolski, C. Deibel, B. Engels
Published Online: Jul 01 2016
DOI:10.1002/wcms.1273
The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling
Advanced Review
Chun‐Ran Chang, Zheng‐Qing Huang, Jun Li
Published Online: Jun 24 2016
DOI:10.1002/wcms.1272
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
HEOM‐QUICK : a program for accurate, efficient, and universal characterization of strongly correlated quantum impurity systems
Advanced Review
LvZhou Ye, Xiaoli Wang, Dong Hou, Rui‐Xue Xu, Xiao Zheng, YiJing Yan
Published Online: Jun 10 2016
DOI:10.1002/wcms.1269
Theoretical study of crystal phase effect in heterogeneous catalysis
Advanced Review
Jin‐Xun Liu, Wei‐Xue Li
Published Online: Jun 01 2016
DOI:10.1002/wcms.1267
Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation
Advanced Review
Àngels González‐Lafont, José M. Lluch
Published Online: May 31 2016
DOI:10.1002/wcms.1268
In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications
Advanced Review
Aijun Du
Published Online: May 26 2016
DOI:10.1002/wcms.1266
Adaptive quantum mechanics/molecular mechanics methods
Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255
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
Coarse‐grained models for studying protein diffusion along DNA
Advanced Review
Arnab Bhattacherjee, Dana Krepel, Yaakov Levy
Published Online: Apr 27 2016
DOI:10.1002/wcms.1262
The uniform electron gas
Advanced Review
Pierre‐François Loos, Peter M. W. Gill
Published Online: Apr 22 2016
DOI:10.1002/wcms.1257
Two‐dimensional monolayer designs for spintronics applications
Advanced Review
Xiuling Li, Xiaojun Wu
Published Online: Apr 22 2016
DOI:10.1002/wcms.1259
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
Electride: from computational characterization to theoretical design
Overview
Songtao Zhao, Erjun Kan, Zhenyu Li
Published Online: Mar 29 2016
DOI:10.1002/wcms.1258
Tunable electronic and magnetic properties of two‐dimensional materials and their one‐dimensional derivatives
Advanced Review
Zhuhua Zhang, Xiaofei Liu, Jin Yu, Yang Hang, Yao Li, Yufeng Guo, Ying Xu, Xu Sun, Jianxin Zhou, Wanlin Guo
Published Online: Mar 15 2016
DOI:10.1002/wcms.1251
Nonlinear optical properties in open‐shell molecular systems
Overview
Masayoshi Nakano, Benoît Champagne
Published Online: Feb 25 2016
DOI:10.1002/wcms.1242
Rh chemistry through the eyes of theory
Overview
Urs Gellrich, Thorsten Koslowski
Published Online: Feb 25 2016
DOI:10.1002/wcms.1250
Computing optical properties of ultra‐thin crystals
Overview
H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger, F. M. Peeters
Published Online: Feb 19 2016
DOI:10.1002/wcms.1252
The virtual multifrequency spectrometer: a new paradigm for spectroscopy
Advanced Review
Vincenzo Barone
Published Online: Jan 22 2016
DOI:10.1002/wcms.1238
Making graphene nanoribbons: a theoretical exploration
Overview
Qian Chen, Liang Ma, Jinlan Wang
Published Online: Jan 22 2016
DOI:10.1002/wcms.1246
Atomistic molecular dynamics simulations of ATP ‐binding cassette transporters
Overview
Hui Liu, Dan Li, Youyong Li, Tingjun Hou
Published Online: Jan 22 2016
DOI:10.1002/wcms.1247
What can molecular simulation do for global warming?
Advanced Review
Ziqi Tian, Sheng Dai, De‐en Jiang
Published Online: Jan 21 2016
DOI:10.1002/wcms.1241
Group IVB transition metal trichalcogenides: a new class of 2D layered materials beyond graphene
Overview
Jun Dai, Ming Li, Xiao Cheng Zeng
Published Online: Jan 21 2016
DOI:10.1002/wcms.1243
Structure and water oxidation activity of 3 d metal oxides
Advanced Review
Ye‐Fei Li, Zhi‐Pan Liu
Published Online: Dec 28 2015
DOI:10.1002/wcms.1236
Recent advances in hybrid graphene‐BN planar structures
Overview
Min Kan, Yawei Li, Qiang Sun
Published Online: Dec 28 2015
DOI:10.1002/wcms.1237
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
Phosphorene: what can we know from computations?
Overview
Yu Jing, Xu Zhang, Zhen Zhou
Published Online: Nov 06 2015
DOI:10.1002/wcms.1234
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
Modeling of ribonucleic acid–ligand interactions
Advanced Review
Filip Stefaniak, Ewa I. Chudyk, Michael Bodkin, Wayne K. Dawson, Janusz M. Bujnicki
Published Online: Sep 14 2015
DOI:10.1002/wcms.1226
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
Innovation and discovery of graphene‐like materials via density‐functional theory computations
Advanced Review
Qing Tang, Zhen Zhou, Zhongfang Chen
Published Online: Aug 18 2015
DOI:10.1002/wcms.1224
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
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
GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations
Software Focus
Jaewoon Jung, Takaharu Mori, Chigusa Kobayashi, Yasuhiro Matsunaga, Takao Yoda, Michael Feig, Yuji Sugita
Published Online: May 07 2015
DOI:10.1002/wcms.1220
Boron nitride materials: an overview from 0D to 3D (nano)structures
Overview
Raul Arenal, Alejandro Lopez‐Bezanilla
Published Online: Apr 30 2015
DOI:10.1002/wcms.1219
Computational estimation of pK a values
Overview
Paul G. Seybold, George C. Shields
Published Online: Mar 24 2015
DOI:10.1002/wcms.1218
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
Polarizable force fields for molecular dynamics simulations of biomolecules
Overview
Christopher M. Baker
Published Online: Jan 26 2015
DOI:10.1002/wcms.1215
Addressing the stereochemistry of complex organic molecules by density functional theory‐ NMR
Advanced Review
Alessandro Bagno, Giacomo Saielli
Published Online: Dec 17 2014
DOI:10.1002/wcms.1214
Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles
Overview
Jinyang Xi, Dong Wang, Zhigang Shuai
Published Online: Dec 12 2014
DOI:10.1002/wcms.1213
Multiresolution calculation of ionic liquids
Overview
Barbara Kirchner, Oldamur Hollóczki, José Nuno Canongia Lopes, Agílio A. H. Pádua
Published Online: Dec 05 2014
DOI:10.1002/wcms.1212
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
The topology of fullerenes
Focus Article
Peter Schwerdtfeger, Lukas N Wirz, James Avery
Published Online: Oct 27 2014
DOI:10.1002/wcms.1207
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
Structural modeling from electron microscopy data
Advanced Review
José Ramón López‐Blanco, Pablo Chacón
Published Online: Sep 15 2014
DOI:10.1002/wcms.1199
Software for predicting the 3D structure of RNA molecules
Software Focus
David Dufour, Marc A. Marti‐Renom
Published Online: Sep 09 2014
DOI:10.1002/wcms.1198
Reversing cancer multidrug resistance: insights into the efflux by ABC transports from in silico studies
Advanced Review
Ricardo J. Ferreira, Maria‐José U. Ferreira, Daniel J. V. A. dos Santos
Published Online: Aug 18 2014
DOI:10.1002/wcms.1196
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
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
Electronic structure of conducting organic polymers: insights from time‐dependent density functional theory
Advanced Review
Ulrike Salzner
Published Online: Jul 07 2014
DOI:10.1002/wcms.1194
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
Modern 2D QSAR for drug discovery
Advanced Review
Richard A. Lewis, David Wood
Published Online: Apr 25 2014
DOI:10.1002/wcms.1187
Challenges in computational organic chemistry
Opinion
Steven M. Bachrach
Published Online: Mar 05 2014
DOI:10.1002/wcms.1185
Subsystem density‐functional theory
Advanced Review
Christoph R. Jacob, Johannes Neugebauer
Published Online: Oct 09 2013
DOI:10.1002/wcms.1175
Predicting enzymatic reactivity: from theory to design
Advanced Review
Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner
Published Online: Oct 08 2013
DOI:10.1002/wcms.1173
Enediynes, enyne‐allenes, their reactions, and beyond
Advanced Review
Elfi Kraka, Dieter Cremer
Published Online: Oct 08 2013
DOI:10.1002/wcms.1174
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
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
Compliance constants: are they of any real use?
Opinion
Jon Baker
Published Online: Jul 19 2013
DOI:10.1002/wcms.1155
Spin‐forbidden reactions: computational insight into mechanisms and kinetics
Advanced Review
Jeremy N. Harvey
Published Online: Jun 06 2013
DOI:10.1002/wcms.1154
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
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
Density functional theory in materials science
Overview
Jörg Neugebauer, Tilmann Hickel
Published Online: Jan 08 2013
DOI:10.1002/wcms.1125
Understanding the dynamics behind photoisomerization of light‐driven molecular rotary motors
Overview
Michael Filatov
Published Online: Dec 19 2012
DOI:10.1002/wcms.1135
Characterization of pericyclic steps in the mechanisms of Gold(I) catalyzed rearrangement of alkynes
Overview
Adán González Pérez, Rosana Álvarez, Ángel R. de Lera
Published Online: Nov 12 2012
DOI:10.1002/wcms.1126
Metalloaromaticity
Advanced Review
Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
Published Online: Sep 13 2012
DOI:10.1002/wcms.1115
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
σ‐Holes
Overview
Timothy Clark
Published Online: Aug 08 2012
DOI:10.1002/wcms.1113
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
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
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
Understanding protein unfolding from molecular simulations
Advanced Review
Rudesh D. Toofanny, Valerie Daggett
Published Online: Jan 26 2012
DOI:10.1002/wcms.1088
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics
Overview
W. M. C. Sameera, Feliu Maseras
Published Online: Jan 17 2012
DOI:10.1002/wcms.1092
Polyarene anions: interplay between theory and experiment
Advanced Review
David Eisenberg, Roy Shenhar
Published Online: Sep 15 2011
DOI:10.1002/wcms.88
Spin–orbit coupling and intersystem crossing in molecules
Advanced Review
Christel M. Marian
Published Online: Jul 22 2011
DOI:10.1002/wcms.83
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
Homodesmotic reactions for thermochemistry
Advanced Review
Steven E. Wheeler
Published Online: Jun 29 2011
DOI:10.1002/wcms.72
Energy decomposition analysis
Advanced Review
Moritz von Hopffgarten, Gernot Frenking
Published Online: Jun 28 2011
DOI:10.1002/wcms.71
Natural bond orbital methods
Advanced Review
Eric D. Glendening, Clark R. Landis, Frank Weinhold
Published Online: Jun 20 2011
DOI:10.1002/wcms.51
Global optimization
Advanced Review
Bernd Hartke
Published Online: May 12 2011
DOI:10.1002/wcms.70
DNA insertion in and wrapping around carbon nanotubes
Advanced Review
Flavio F. Contreras‐Torres, Erick Martínez‐Lorán
Published Online: May 11 2011
DOI:10.1002/wcms.60
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
Prediction of protein binding sites and hot spots
Advanced Review
Juan Fernández‐Recio
Published Online: May 03 2011
DOI:10.1002/wcms.45
The atomistic simulation of DNA
Overview
Charles A. Laughton, Sarah A. Harris
Published Online: Apr 19 2011
DOI:10.1002/wcms.46
Organocatalysis: acylation catalysts
Advanced Review
Evgeny Larionov, Hendrik Zipse
Published Online: Apr 15 2011
DOI:10.1002/wcms.48
First‐principles prediction of acidities in the gas and solution phase
Overview
Junming Ho, Michelle L. Coote
Published Online: Mar 30 2011
DOI:10.1002/wcms.43
Outstanding challenges in protein–ligand docking and structure‐based virtual screening
Advanced Review
Bohdan Waszkowycz, David E. Clark, Emanuela Gancia
Published Online: Mar 16 2011
DOI:10.1002/wcms.18
Carbocations
Advanced Review
Donald H. Aue
Published Online: Mar 10 2011
DOI:10.1002/wcms.12
Fullerenes: formation, stability, and reactivity
Advanced Review
Antonio Rodríguez‐Fortea, Stephan Irle, Josep M. Poblet
Published Online: Mar 10 2011
DOI:10.1002/wcms.21
Hydrocarbon σ‐radical cations
Advanced Review
Tatyana E. Shubina, Andrey A. Fokin
Published Online: Mar 10 2011
DOI:10.1002/wcms.24
The quantum chemical cluster approach for modeling enzyme reactions
Overview
Per E.M. Siegbahn, Fahmi Himo
Published Online: Mar 10 2011
DOI:10.1002/wcms.13
Cross‐conjugation
Overview
Peter A. Limacher, Hans P. Lüthi
Published Online: Feb 25 2011
DOI:10.1002/wcms.16
Low‐resolution structural approaches to study biomolecular assemblies
Overview
Pau Bernadó
Published Online: Feb 18 2011
DOI:10.1002/wcms.15
The electrostatic potential: an overview
Overview
Jane S. Murray, Peter Politzer
Published Online: Feb 18 2011
DOI:10.1002/wcms.19
Rotational barriers in alkanes
Overview
Yirong Mo
Published Online: Feb 18 2011
DOI:10.1002/wcms.22
Pseudopotentials and modelpotentials
Overview
Xiaoyan Cao, Michael Dolg
Published Online: Feb 18 2011
DOI:10.1002/wcms.28
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
Mixed quantum mechanics and molecular mechanics methods: Looking inside proteins
Advanced Review
Frank H. Wallrapp, Victor Guallar
Published Online: Feb 01 2011
DOI:10.1002/wcms.27
The Cope rearrangement—the first born of a great family
Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17
Algorithm improvements for molecular dynamics simulations
Advanced Review
Per Larsson, Berk Hess, Erik Lindahl
Published Online: Jan 21 2011
DOI:10.1002/wcms.3
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
Hyperconjugation
Advanced Review
Igor V. Alabugin, Kerry M. Gilmore, Paul W. Peterson
Published Online: Jan 21 2011
DOI:10.1002/wcms.6
Going with the flow: WIREs Computational Molecular Science
Editorial Commentary
Peter R. Schreiner
Published Online: Jan 21 2011
DOI:10.1002/wcms.9
Computational chemogenomics
Overview
Edgar Jacoby
Published Online: Jan 21 2011
DOI:10.1002/wcms.11
Organocatalysis: Cinchona catalysts
Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2
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
Discrete molecular dynamics
Overview
Elizabeth A. Proctor, Feng Ding, Nikolay V. Dokholyan
Published Online: Jan 21 2011
DOI:10.1002/wcms.4
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