GROMACS—the road ahead
Software Focus
David van der Spoel, Berk Hess
Published Online: Apr 25 2011
DOI:10.1002/wcms.50
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WIREs Comput Mol Sci
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Software
Rigidity theory for biomolecules: concepts, software, and applications
Advanced Review
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DOI:10.1002/wcms.1311
Accelerating physical simulations of proteins by leveraging external knowledge
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Alberto Perez, Joseph A. Morrone, Ken A. Dill
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DOI:10.1002/wcms.1309
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
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Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
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DOI:10.1002/wcms.1310
3D modeling of chromatin structure: is there a way to integrate and reconcile single cell and population experimental data?
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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
Recent developments of first‐principles force fields
Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282
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
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
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
The Dalton 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
ChemShell—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
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
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
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
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
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
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
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
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
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
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
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
The ORCA program system
Software Focus
Frank Neese
Published Online: Jun 28 2011
DOI:10.1002/wcms.81
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