AmberTools

Author:

Case David A.1ORCID,Aktulga Hasan Metin2,Belfon Kellon3,Cerutti David S.4,Cisneros G. Andrés5ORCID,Cruzeiro Vinícius Wilian D.6ORCID,Forouzesh Negin7,Giese Timothy J.8ORCID,Götz Andreas W.9ORCID,Gohlke Holger1011ORCID,Izadi Saeed12,Kasavajhala Koushik13,Kaymak Mehmet C.2,King Edward14,Kurtzman Tom1516,Lee Tai-Sung8ORCID,Li Pengfei17ORCID,Liu Jian18ORCID,Luchko Tyler19ORCID,Luo Ray14,Manathunga Madushanka20ORCID,Machado Matias R.21ORCID,Nguyen Hai Minh1ORCID,O’Hearn Kurt A.2,Onufriev Alexey V.22ORCID,Pan Feng23,Pantano Sergio21ORCID,Qi Ruxi24,Rahnamoun Ali2,Risheh Ali7,Schott-Verdugo Stephan11,Shajan Akhil20,Swails Jason25,Wang Junmei26ORCID,Wei Haixin14ORCID,Wu Xiongwu27,Wu Yongxian14ORCID,Zhang Shi8,Zhao Shiji1428ORCID,Zhu Qiang14ORCID,Cheatham Thomas E.29ORCID,Roe Daniel R.30,Roitberg Adrian31ORCID,Simmerling Carlos13ORCID,York Darrin M.8ORCID,Nagan Maria C.32ORCID,Merz Kenneth M.20ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, Rutgers University, Piscataway 08854, New Jersey, United States

2. Department of Computer Science and Engineering, Michigan State University, East Lansing 48824-1322, Michigan, United States

3. FOG Pharmaceuticals Inc., Cambridge 02140, Massachusetts, United States

4. Psivant, 451 D Street, Suite 205, Boston 02210, Massachusetts, United States

5. Department of Physics, Department of Chemistry and Biochemistry, University of Texas at Dallas, Richardson 75801, Texas, United States

6. Department of Chemistry and The PULSE Institute, Stanford University, Stanford 94305, California, United States

7. Department of Computer Science, California State University, Los Angeles 90032, California, United States

8. Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway 08854, New Jersey, United States

9. San Diego Supercomputer Center, University of California San Diego, La Jolla 92093-0505, California, United States

10. Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, Düsseldorf 40225, Germany

11. Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, Jülich 52425, Germany

12. Pharmaceutical Development, Genentech, Inc., South San Francisco 94080, California, United States

13. Laufer Center for Physical and Quantitative Biology, Department of Chemistry, Stony Brook University, Stony Brook 11794, New York, United States

14. Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, Graduate Program in Chemical and Materials Physics, University of California, Irvine 92697, California, United States

15. Ph.D. Programs in Chemistry, Biochemistry, and Biology, The Graduate Center of the City University of New York, 365 Fifth Avenue, New York 10016, New York, United States

16. Department of Chemistry, Lehman College, 250 Bedford Park Blvd West, Bronx 10468, New York, United States

17. Department of Chemistry and Biochemistry, Loyola University Chicago, Chicago 60660, Illinois, United States

18. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

19. Department of Physics and Astronomy, California State University, Northridge, Northridge 91330, California, United States

20. Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing 48824-1322, Michigan, United States

21. Institut Pasteur de Montevideo, Montevideo 11400, Uruguay

22. Departments of Computer Science and Physics, Virginia Tech, Blacksburg 24061, Virginia, United States

23. Department of Statistics, Florida State University, Tallahassee 32304, Florida, United States

24. Cryo-EM Center, Southern University of Science and Technology, Shenzhen 518055, China

25. Entos, 4470 W Sunset Blvd, Suite 107, Los Angeles 90027, California, United States

26. Department of Pharmaceutical Sciences, School of Pharmacy, University of Pittsburgh, Pittsburgh 15261, Pennsylvania, United States

27. Laboratory of Computational Biology, NHLBI, NIH, Bethesda 20892, Maryland, United States

28. Nurix Therapeutics, Inc., San Francisco 94158, California, United States

29. Department of Medicinal Chemistry, The University of Utah, 30 South 2000 East, Salt Lake City 84112, Utah, United States

30. Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda 20892, Maryland, United States

31. Department of Chemistry, The University of Florida, 440 Leigh Hall, Gainesville 32611-7200, Florida, United States

32. Department of Chemistry, Stony Brook University, Stony Brook 11794, New York, United States

Funder

Nvidia

Deutsche Forschungsgemeinschaft

Loyola University Chicago

National Natural Science Foundation of China

U.S. Department of Health and Human Services

National Science Foundation

AMD

FOCEM

Intel

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

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