Department of Molecular Biology, University of California San Diego, La Jolla, CA, USA
Rommie E. Amaro
Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden
Johan Åqvist & David van der Spoel
Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA
Ivet Bahar & Carlos Simmerling
Department of Biochemistry and Cell Biology, Renaissance School of Medicine, Stony Brook University, Stony Brook, NY, USA
Ivet Bahar
Department of Biochemistry and Molecular Biomedicine, University of Barcelona, Barcelona, Spain
Federica Battistini, Josep Ll. Gelpà& Modesto Orozco
European Molecular Biology Laboratory, European Bioinformatics Institute, Hinxton, UK
Adam Bellaiche, Preeti Choudhary & Sameer Velankar
Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain
Daniel Beltran, Adam Hospital & Modesto Orozco
Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, UK
Philip C. Biggin, Syma Khalid & Charlotte I. Lynch
Institut Pasteur, Université Paris Cité, CNRS UMR 3528, Computational Structural Biology Unit, Paris, France
Massimiliano Bonomi
Department of Biochemistry and Biophysics, University of Pennsylvania, Philadelphia, PA, USA
Gregory R. Bowman
Division of Pharmacy and Optometry, University of Manchester, Manchester, UK
Richard A. Bryce
Scuola Internazionale Superiore di Studi Avanzati-SISSA, Trieste, Italy
Giovanni Bussi
Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich, Germany
Paolo Carloni
Department of Physics and Universitätsklinikum, RWTH Aachen University, Aachen, Germany
Paolo Carloni
Department of Chemistry & Chemical Biology, Rutgers University, Piscataway, NJ, USA
David A. Case
Istituto Italiano di Tecnologia, Drug Discovery and Development, Bologna, Italy
Andrea Cavalli
Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
Andrea Cavalli
Department of Chemistry, University of California, Riverside, CA, USA
Chia-En A. Chang & Giulia Palermo
Department of Medicinal Chemistry, College of Pharmacy, University of Utah, Salt Lake City, UT, USA
Thomas E. Cheatham III
Department of Physics, University of Washington, Seattle, Washington, USA
Margaret S. Cheung
Pacific Northwest National Laboratory, Richland, Washington, USA
Margaret S. Cheung
LIA CNRS-UIUC, UMR 7019, Université de Lorraine, Vandœuvre-lès-Nancy, France
Christophe Chipot
Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL, USA
Christophe Chipot
Department of Biochemistry and Molecular Biology, The University of Chicago, Chicago, IL, USA
Christophe Chipot
Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, USA
Lillian T. Chong
Department of Chemistry and Biochemistry, University of Texas at Dallas, Richardson, TX, USA
G. Andres Cisneros
Department of Physics, University of Texas at Dallas, Richardson, TX, USA
G. Andres Cisneros
Theoretical and Computational Biophysics, Department of Physics, Freie Universität Berlin, Berlin, Germany
Cecilia Clementi
Maxwell Centre, Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge, UK
Rosana Collepardo-Guevara
Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, UK
Rosana Collepardo-Guevara
Department of Genetics, University of Cambridge, Cambridge, UK
Rosana Collepardo-Guevara
Centre for Computational Science, University College London, London, UK
Peter Coveney & Hugh Martin
Institute for Informatics, University of Amsterdam, Amsterdam, Netherlands
Peter Coveney
Institute of Computer Science, Goethe University Frankfurt, Frankfurt am Main, Germany
Roberto Covino
Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany
Roberto Covino
Molecular Sciences Software Institute, Blacksburg, VA, USA
T. Daniel Crawford
Department of Chemistry, Virginia Tech, Blacksburg, VA, USA
T. Daniel Crawford & Valerie Vaissier Welborn
Institute of Bioengineering, School of Life Sciences, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
Matteo Dal Peraro
Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany
Bert L. de Groot
Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, Solna, Sweden
Lucie Delemotte, Erik Lindahl & Magnus Lundborg
Laboratory of Molecular Modelling & Drug Discovery, Istituto Italiano di Tecnologia, Genoa, Italy
Marco De Vivo
School of Chemistry and Chemical Engineering, University of Southampton, Southampton, UK
Jonathan W. Essex
Institute of Structural and Molecular Biology, University College London, London, UK
Franca Fraternali
Department of Chemistry, University of Minnesota, Minneapolis, MN, USA
Jiali Gao
Barcelona Supercomputing Center (BSC), Barcelona, Spain
Josep Ll. GelpÃ
Pharmaceutical Sciences, University of Geneva, Geneva, Switzerland
Francesco L. Gervasio
Institute of Pharmaceutical Sciences of Western Switzerland, Geneva, Switzerland
Francesco L. Gervasio
Chemistry Department, University College London, London, UK
Francesco L. Gervasio
Swiss Bioinformatics Institute, Geneva, Switzerland
Francesco L. Gervasio
Center for Bioinformatics and Integrative Biology (CBIB), Facultad Ciencias de la Vida, Universidad Andrés Bello, Santiago, Chile
Fernando D. González-Nilo
Department of Theoretical and Computational Biophysics, Max-Planck-Institute for Multidisciplinary Sciences, Göttingen, Germany
Helmut Grubmüller
Department of Chemistry and Biochemistry, University of Oregon, Eugene, OR, USA
Marina G. Guenza
Institut de Ciència de Materials de Barcelona, CSIC, Barcelona, Spain
Horacio V. Guzman
School of Physics and Astronomy, University of Sheffield, Sheffield, UK
Sarah Harris
Pitzer Theory Center and Departments of Chemistry, Bioengineering, Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA, USA
Teresa Head-Gordon
Department of Chemistry, Johns Hopkins University, Baltimore, MD, USA
Rigoberto Hernandez
Spanish National Institute of Bioinformatics (INB)/ELIXIR-ES, Barcelona, Spain
Adam Hospital
National Institute of Biological Sciences, Beijing, China
Niu Huang
Department of Chemistry, Data Science Institute, University of Wisconsin-Madison, Madison, WI, USA
Xuhui Huang
Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main, Germany
Gerhard Hummer
Institute for Biophysics, Goethe University Frankfurt, Frankfurt am Main, Germany
Gerhard Hummer
NBD | Nostrum Biodiscovery, Barcelona, Spain
Javier Iglesias-Fernández
Department of Chemistry, University of Copenhagen, Copenhagen, Denmark
Jan H. Jensen
Department of Electrical and Computer Engineering, Rutgers University, New Brunswick, NJ, USA
Shantenu Jha
Ferrier Research Institute, Victoria University of Wellington, Wellington, New Zealand
Wanting Jiao
Department of Chemistry, Yale University, New Haven, CT, USA
William L. Jorgensen & Julian Tirado-Rives
Department of Chemistry, Lund University, Lund, Sweden
Shina C. L. Kamerlin
School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USA
Shina C. L. Kamerlin
School of Pharmacy and Centre for Biomolecular Sciences, University of Nottingham, Nottingham, UK
Charles Laughton
Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, USA
Michael Levitt
Euler Institute, Faculty of Biomedical Sciences, Università della Svizzera italiana (USI), Lugano, Switzerland
Vittorio Limongelli
Department of Biochemistry and Biophysics, Science for Life Laboratory, Stockholm University, Solna, Sweden
Erik Lindahl
Structural Biology and NMR Laboratory & the Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Copenhagen, Denmark
Kresten Lindorff-Larsen
Department of Chemistry, College of Staten Island, The City University of New York, New York, NY, USA
Sharon Loverde
College of Pharmacy, Western University of Health Sciences, Pomona, CA, USA
Yun L. Luo
Institute of Biomedicine, University of Barcelona, Santa Coloma de Gramanet, Spain
F. Javier Luque
Institute of Theoretical and Computational Chemistry, University of Barcelona, Santa Coloma de Gramanet, Spain
F. Javier Luque
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA
Alexander D. MacKerell Jr
National Research Council-Institute of Material Foundry at Scuola Internazionale Superiore di Studi Avanzati (SISSA), Trieste, Italy
Alessandra Magistrato
Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Groningen, the Netherlands
Siewert J. Marrink
Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA, USA
J. Andrew McCammon
Department of Pharmacology, University of California, San Diego, La Jolla, CA, USA
J. Andrew McCammon
Lerner Research Institute Cleveland Clinic, Cleveland, OH, USA
Kenneth Merz
Department of Chemistry, Michigan State University, East Lansing, MI, USA
Kenneth Merz
BioComp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, Castellón, Spain
Vicent Moliner & Katarzyna Świderek
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK
Adrian J. Mulholland
Department of Chemical and Biological Engineering, Illinois Institute of Technology, Chicago, IL, USA
Sohail Murad
Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai, India
Athi N. Naganathan
Department of Biomedical and Chemical Engineering, Syracuse University, Syracuse, NY, USA
Shikha Nangia
Department of Physics, Freie Universität Berlin, Berlin, Germany
Frank Noe
Department of Mathematics and Computer Science, Freie Universität Berlin, Berlin, Germany
Frank Noe
Department of Chemistry, Rice University, Houston, TX, USA
Frank Noe & Jose N. Onuchic
Microsoft Research AI4Science, Berlin, Germany
Frank Noe
School of Physics, Engineering and Technology, University of York, York, UK
Agnes Noy
Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Budapest, Hungary
Julianna Oláh
Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland, Australia
Megan L. O’Mara
Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA
Mary Jo Ondrechen
Center for Theoretical Biological Physics, Rice University, Houston, TX, USA
Jose N. Onuchic
Department of Physics and Astronomy, Rice University, Houston, TX, USA
Jose N. Onuchic
Department of BioSciences, Rice University, Houston, TX, USA
Jose N. Onuchic
Department of Computer Science, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA
Alexey Onufriev
Department of Physics, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA
Alexey Onufriev
Center for Soft Matter and Biological Physics, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA
Alexey Onufriev
Institut de QuÃmica Computacional i Catà lisi (IQCC) and Departament de QuÃmica, Universitat de Girona, Girona, Spain
SÃlvia Osuna
Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain
SÃlvia Osuna & Carme Rovira
Department of Bioengineering, University of California Riverside, Riverside, CA, USA
Giulia Palermo
Department of Pathology and Molecular Medicine, School of Medicine, Queen’s University, Kingston, Ontario, Canada
Anna R. Panchenko
Department of Biology and Molecular Sciences, Queen’s University, Kingston, Ontario, Canada
Anna R. Panchenko
School of Computing, Queen’s University, Kingston, Ontario, Canada
Anna R. Panchenko
Biomolecular Simulations Group, Institut Pasteur de Montevideo, Montevideo, Uruguay
Sergio Pantano
Bioinformatics Area, DETEMA, Faculty of Chemistry, Udelar, Montevideo, Uruguay
Sergio Pantano
Department of Chemistry, Gottwald Center for the Sciences, University of Richmond, Richmond, VA, USA
Carol Parish
Atomistic Simulations, Italian Institute of Technology, Genova, Italy
Michele Parrinello
Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, USA
Alberto Perez & Adrian Roitberg
Computational Biology Lab, Fundación Ciencia & Vida, Santiago, Chile
Tomas Perez-Acle
Facultad de IngenierÃa, Universidad San Sebastián, Santiago, Chile
Tomas Perez-Acle
Department of Chemistry and Biochemistry, University of Delaware, Newark, DE, USA
Juan R. Perilla
University of Texas Medical Branch, Galveston, TX, USA
B. Montgomery Pettitt
Dipartimento di Scienze della Salute, Università di Catanzaro, Catanzaro, Italy
Adriana Pietropaolo
Laboratory of Theoretical Chemistry, Department of Chemistry, Sorbonne University, Paris, France
Jean-Philip Piquemal
Biosystems and Soft Matter Division, Institute of Fundamental Technological Research, Polish Academy of Sciences, Warsaw, Poland
Adolfo B. Poma
Laboratory for Molecular Modeling, National Institute of Chemistry, Ljubljana, Slovenia
Matej Praprotnik
Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Ljubljana, Slovenia
Matej Praprotnik
Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Porto, Portugal
Maria J. Ramos
Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX, USA
Pengyu Ren
Department of Chemistry, University of Bergen, Bergen, Norway
Nathalie Reuter
Computational Biology Unit, Department of Informatics, University of Bergen, Bergen, Norway
Nathalie Reuter
Department of Physics and Astronomy, University College London, London, UK
Edina Rosta
Departament de QuÃmica Inorgà nica i Orgà nica (Secció de QuÃmica Orgà nica) and Institut de QuÃmica Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Barcelona, Spain
Carme Rovira
Department of Chemistry, University of Chicago, Chicago, IL, USA
Benoit Roux
Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology (EPFL), Lausanne, Switzerland
Ursula Rothlisberger
Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, NM, USA
Karissa Y. Sanbonmatsu
New Mexico Consortium, Los Alamos, NM, USA
Karissa Y. Sanbonmatsu
Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, NY, USA
Tamar Schlick
Simons Center for Computational Physical Chemistry, New York University, New York, NY, USA
Tamar Schlick
Department of Biology, Lomonosov Moscow State University, Moscow, Russia
Alexey K. Shaytan
International Laboratory of Bioinformatics, AI and Digital Sciences Institute, Faculty of Computer Science, HSE University, Moscow, Russia
Alexey K. Shaytan
Department of Chemistry, Stony Brook University, Stony Brook, NY, USA
Carlos Simmerling
Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN, USA
Jeremy C. Smith
Department of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville, TN, USA
Jeremy C. Smith
Computational Biophysics Research Team, RIKEN Center for Computational Science, Kobe, Japan
Yuji Sugita
Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, Saitama, Japan
Yuji Sugita
Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Kobe, Japan
Yuji Sugita
Laboratory for Computational Molecular Design, RIKEN Center for Biosystems Dynamics Research, Kobe, Japan
Makoto Taiji
Department of Chemistry, O’Donnell Data Science and Research Computing Institute, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, TX, USA
Peng Tao
Department of Biological Sciences and Centre for Molecular Simulation, University of Calgary, Calgary, Alberta, Canada
D. Peter Tieleman
School of Pharmacy, Queen’s University Belfast, Belfast, UK
Irina G. Tikhonova
Departamento de QuÃmica FÃsica, Universidad de Valencia, Burjassot, Spain
Iñaki Tuñón
School of Biochemistry, University of Bristol, Bristol, UK
Marc W. van der Kamp
Department of Chemistry, Chicago Center for Theoretical Chemistry, Institute for Biophysical Dynamics, and James Franck Institute, The University of Chicago, Chicago, IL, USA
Gregory A. Voth
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany
Rebecca Wade
Department of Chemistry, University of Southern California, Los Angeles, CA, USA
Ariel Warshel
Macromolecules Innovation Institute, Virginia Tech, Blacksburg, VA, USA
Valerie Vaissier Welborn
Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, Alberta, Canada
Stacey D. Wetmore
R. Ken Coit College of Pharmacy, University of Arizona, Tucson, Arizona, USA
Travis J. Wheeler
Department of Chemistry and Biochemistry, University of Missouri-St. Louis, St. Louis, MO, USA
Chung F. Wong
Institute of Bioinformatics and Structural Biology, National Tsing Hua University, Hsinchu, Taiwan
Lee-Wei Yang
Physics Department, Technical University of Munich, Garching, Germany
Martin Zacharias
M.O. conceived the idea. M.O., A.H. and E.L. wrote the draft of the paper, which was corrected first by other members of the MDDB project (S.V., P.C.B., J.L.G., J.I.-F., A.C.) and later by all the authors.
