Physical Sciences Division
Published September 20, 2024 | Version v1
Journal article Open

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

Creators

  • 1. Texas A&M University
  • 2. University of Michigan
  • 3. National Heart Lung and Blood Institute
  • 4. University of South Florida
  • 5. Université Paris Cité
  • 6. University of Basel
  • 7. University of Vienna
  • 8. Case Western Reserve University
  • 9. University of Zürich
  • 10. National Yang Ming Chiao Tung University
  • 11. Chinese Academy of Sciences
  • 12. Lehigh University
  • 13. National Renewable Energy Laboratory
  • 14. Boston University
  • 15. Johns Hopkins University
  • 16. DP Technology, Ltd.
  • 17. University of Chicago

Description

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.

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.

Files

hwang-et-al-2024-charmm-at-45-enhancements-in-accessibility-functionality-and-speed.pdf

Files (11.2 MB)

Additional details

Identifiers

DOI
10.1021/acs.jpcb.4c04100
Other
oai:uchicago.tind.io:13615

Funding

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
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

UChicago Information

Division(s)
Physical Sciences Division
Department(s)
Chemistry