CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

Journal of Chemical Theory and Computation - Tập 12 Số 1 - Trang 405-413 - 2016
Jumin Lee1, Xi Cheng1, Jason Swails2, Min Sun Yeom3, Peter Eastman4, Justin A. Lemkul5, Shuai Wei6,7,8, Joshua Buckner6,7,8, Jong Cheol Jeong1, Yifei Qi1, Sunhwan Jo1, Vijay S. Pande4, David A. Case2, Charles L. Brooks6,7,8, Alexander D. MacKerell5, Jeffery B. Klauda9, Wonpil Im1
1Department of Molecular Biosciences and Center for Computational Biology, The University of Kansas, Lawrence, Kansas 66047, United States
2Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States
3Korean Institute of Science and Technology Information, Yuseong-gu, Daejeon 305-806, Korea
4Department of Bioengineering, Stanford University, Stanford, California 94035, United States
5Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States
6$ Cancer Research Institute, Beth Israel Deaconess Cancer Center, Harvard Medical School, Boston, Massachusetts 02215, United States &
7Department of Chemistry and the Biophysics Program, University of Michigan, Ann Arbor, Michigan 48109, United States
8Leadership Computing Facility, Argonne National Laboratory, 9700 Cass Avenue, Building 240, Argonne, Illinois 60439, United States
9Department of Chemical and Biomolecular Engineering and the Biophysics Program, University of Maryland, College Park, Maryland 20742, United States

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Thông tin xuất bản

Journal of Chemical Theory and Computation

Tập 12 Số 1

405-413

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