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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
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Advanced Review
Toni M. Maier, Alexei V. Arbuznikov, Martin Kaupp
Published Online: Jul 20 2018
DOI:10.1002/wcms.1378

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
Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Advanced Review
Qianli Ma, Hans‐Joachim Werner
Published Online: Jul 11 2018
DOI:10.1002/wcms.1371

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics: The SHARC approach

Advanced Review
Sebastian Mai, Philipp Marquetand, Leticia González
Published Online: May 09 2018
DOI:10.1002/wcms.1370

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Advanced models for water simulations

Advanced Review
Omar Demerdash, Lee‐Ping Wang, Teresa Head‐Gordon
Published Online: Nov 23 2017
DOI:10.1002/wcms.1355

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Reaction coordinates and transition states in enzymatic catalysis

Advanced Review
Kirill Zinovjev, Iñaki Tuñón
Published Online: Sep 04 2017
DOI:10.1002/wcms.1329

Abstract Full article on Wiley Online Library:   HTML | PDF
Software update: the ORCA program system, version 4.0

Software Focus
Frank Neese
Published Online: Jul 17 2017
DOI:10.1002/wcms.1327

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in dynamic docking for drug discovery

Opinion
Marco De Vivo, Andrea Cavalli
Published Online: Jun 13 2017
DOI:10.1002/wcms.1320

Abstract Full article on Wiley Online Library:   HTML | PDF
The divide–expand–consolidate coupled cluster scheme

Advanced Review
Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Kasper Kristensen, Poul Jørgensen
Published Online: Jun 05 2017
DOI:10.1002/wcms.1319

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments of first‐principles force fields

Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
The D alton quantum chemistry program system

Software Focus
Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjørn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pål Dahle, Erik K. Dalskov, Ulf Ekström, Thomas Enevoldsen, Janus J. Eriksen, Patrick Ettenhuber, Berta Fernández, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper Hald, Asger Halkier, Christof Hättig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Eirik Hjertenæs, Stinne Høst, Ida‐Marie Høyvik, Maria Francesca Iozzi, Branislav Jansík, Hans Jørgen Aa. Jensen, Dan Jonsson, Poul Jørgensen, Joanna Kauczor, Sheela Kirpekar, Thomas Kjærgaard, Wim Klopper, Stefan Knecht, Rika Kobayashi, Henrik Koch, Jacob Kongsted, Andreas Krapp, Kasper Kristensen, Andrea Ligabue, Ola B. Lutnæs, Juan I. Melo, Kurt V. Mikkelsen, Rolf H. Myhre, Christian Neiss, Christian B. Nielsen, Patrick Norman, Jeppe Olsen, Jógvan Magnus H. Olsen, Anders Osted, Martin J. Packer, Filip Pawlowski, Thomas B. Pedersen, Patricio F. Provasi, Simen Reine, Zilvinas Rinkevicius, Torgeir A. Ruden, Kenneth Ruud, Vladimir V. Rybkin, Pawel Sałek, Claire C. M. Samson, Alfredo Sánchez de Merás, Trond Saue, Stephan P. A. Sauer, Bernd Schimmelpfennig, Kristian Sneskov, Arnfinn H. Steindal, Kristian O. Sylvester‐Hvid, Peter R. Taylor, Andrew M. Teale, Erik I. Tellgren, David P. Tew, Andreas J. Thorvaldsen, Lea Thøgersen, Olav Vahtras, Mark A. Watson, David J. D. Wilson, Marcin Ziolkowski, Hans Ågren
Published Online: Sep 23 2013
DOI:10.1002/wcms.1172

Abstract Full article on Wiley Online Library:   HTML | PDF
C hem S hell—a modular software package for QM / MM simulations

Software Focus
Sebastian Metz, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal, Paul Sherwood
Published Online: Jul 19 2013
DOI:10.1002/wcms.1163

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

Software Focus
Filipp Furche, Reinhart Ahlrichs, Christof Hättig, Wim Klopper, Marek Sierka, Florian Weigend
Published Online: Jul 08 2013
DOI:10.1002/wcms.1162

Abstract Full article on Wiley Online Library:   HTML | PDF
Newton‐ X : a surface‐hopping program for nonadiabatic molecular dynamics

Software Focus
Mario Barbatti, Matthias Ruckenbauer, Felix Plasser, Jiri Pittner, Giovanni Granucci, Maurizio Persico, Hans Lischka
Published Online: Jun 13 2013
DOI:10.1002/wcms.1158

Abstract Full article on Wiley Online Library:   HTML | PDF
cp2k: atomistic simulations of condensed matter systems

Software Focus
Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann, Joost VandeVondele
Published Online: Jun 13 2013
DOI:10.1002/wcms.1159

Abstract Full article on Wiley Online Library:   HTML | PDF
Q‐Chem: an engine for innovation

Software Focus
Anna I. Krylov, Peter M.W. Gill
Published Online: Nov 12 2012
DOI:10.1002/wcms.1122

Abstract Full article on Wiley Online Library:   HTML | PDF
An overview of the Amber biomolecular simulation package

Overview
Romelia Salomon‐Ferrer, David A. Case, Ross C. Walker
Published Online: Sep 25 2012
DOI:10.1002/wcms.1121

Abstract Full article on Wiley Online Library:   HTML | PDF
MOLCAS—a software for multiconfigurational quantum chemistry calculations

Software Focus
Francesco Aquilante, Thomas Bondo Pedersen, Valera Veryazov, Roland Lindh
Published Online: Sep 13 2012
DOI:10.1002/wcms.1117

Abstract Full article on Wiley Online Library:   HTML | PDF
deMon2k

Software Focus
Gerald Geudtner, Patrizia Calaminici, Javier Carmona‐Espíndola, Jorge Martín del Campo, Víctor Daniel Domínguez‐Soria, Robert Flores Moreno, Gabriel Ulises Gamboa, Annick Goursot, Andreas M. Köster, José Ulises Reveles, Tzonka Mineva, José Manuel Vásquez‐Pérez, Alberto Vela, Bernardo Zúñinga‐Gutierrez, Dennis R. Salahub
Published Online: Nov 21 2011
DOI:10.1002/wcms.98

Abstract Full article on Wiley Online Library:   HTML | PDF
Psi4: an open‐source ab initio electronic structure program

Software Focus
Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish, Edward G. Hohenstein, Francesco A. Evangelista, Justin T. Fermann, Benjamin J. Mintz, Lori A. Burns, Jeremiah J. Wilke, Micah L. Abrams, Nicholas J. Russ, Matthew L. Leininger, Curtis L. Janssen, Edward T. Seidl, Wesley D. Allen, Henry F. Schaefer, Rollin A. King, Edward F. Valeev, C. David Sherrill, T. Daniel Crawford
Published Online: Oct 31 2011
DOI:10.1002/wcms.93

Abstract Full article on Wiley Online Library:   HTML | PDF
Molpro: a general‐purpose quantum chemistry program package

Software Focus
Hans‐Joachim Werner, Peter J. Knowles, Gerald Knizia, Frederick R. Manby, Martin Schütz
Published Online: Jul 21 2011
DOI:10.1002/wcms.82

Abstract Full article on Wiley Online Library:   HTML | PDF
Software design of ACES III with the super instruction architecture

Software Focus
Erik Deumens, Victor F. Lotrich, Ajith Perera, Mark J. Ponton, Beverly A. Sanders, Rodney J. Bartlett
Published Online: Jun 28 2011
DOI:10.1002/wcms.77

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments in the PQS program

Software Focus
Jon Baker, Tomasz Janowski, Krzysztof Wolinski, Peter Pulay
Published Online: Jun 28 2011
DOI:10.1002/wcms.80

Abstract Full article on Wiley Online Library:   HTML | PDF
The ORCA program system

Software Focus
Frank Neese
Published Online: Jun 28 2011
DOI:10.1002/wcms.81

Abstract Full article on Wiley Online Library:   HTML | PDF
NWChem: scalable parallel computational chemistry

Software Focus
H.J.J. van Dam, W.A. de Jong, E. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev
Published Online: May 06 2011
DOI:10.1002/wcms.62

Abstract Full article on Wiley Online Library:   HTML | PDF
GROMACS—the road ahead

Software Focus
David van der Spoel, Berk Hess
Published Online: Apr 25 2011
DOI:10.1002/wcms.50

Abstract Full article on Wiley Online Library:   HTML | PDF
Columbus—a program system for advanced multireference theory calculations

Software Focus
Hans Lischka, Thomas Müller, Péter G. Szalay, Isaiah Shavitt, Russell M. Pitzer, Ron Shepard
Published Online: Jan 21 2011
DOI:10.1002/wcms.25

Abstract Full article on Wiley Online Library:   HTML | PDF
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