Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and advances in computer hardware, the range of methods and applicability of CHARMM have also grown. This review summarizes major developments that occurred after 2009 when the last review of CHARMM was published. They include the following: new faster simulation engines, accessible user interfaces for convenient workflows, and a vast array of simulation and analysis methods that encompass quantum mechanical, atomistic, and coarse-grained levels, as well as extensive coverage of force fields. In addition to providing the current snapshot of the CHARMM development, this review may serve as a starting point for exploring relevant theories and computational methods for tackling contemporary and emerging problems in biomolecular systems. CHARMM is freely available for academic and nonprofit research at https://academiccharmm.org/program.
Details
Title
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Funding Information
National Heart, Lung, and Blood Institute, ZIA HL001051 National Heart, Lung, and Blood Institute, ZIA HL001052 National Heart, Lung, and Blood Institute, ZIA HL000340 National Institutes of Health, R35GM137058 Swiss National Science Foundation, 310030-212195 National Science and Technology Council of Taiwan, 112-2113-M-A49-018-MY3 National Institutes of Health, R35GM141930 National Institutes of Health, R35GM126948 National Institutes of Health, R01GM046736 European Research Council, Consolidator Grant, NANOVR 866559 National Library of Medicine, Intramural program National Science Foundation, MCB-211172 National Institutes of Health, R01GM138472 U.S. Department of Energy, DE-AC02-06CH11357 National Science Foundation, MCB-1855942 National Institutes of Health, R35GM133754 National Institutes of Health, R35GM131710 National Science Foundation, 215088 National Science Foundation, 219779 NCCR University of Basel National Institutes of Health, R01GM132481 National Institutes of Health, R21GM148895 National Institutes of Health, R01GM039478 National Institutes of Health, R01GM135392 National Institutes of Health, R35GM148261 National Science Foundation, MCB-1919096 National Institutes of Health, R01GM129519 National Institutes of Health, R01GM143810 National Institutes of Health, R01GM140316
Notes
Due to the large number of authors, only the first 20 and the University of Chicago authors are included on the above author list. Please download the article for the complete list of authors.