CHARMM: The biomolecular simulation program.

Paper Info

Title
CHARMM: The biomolecular simulation program.

Abstract
CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, including proteins, peptides, lipids, nucleic acids, carbohydrates, and small molecule ligands, as they occur in solution, crystals, and membrane environments. For the study of such systems. the program provides a large suite of computational tools that include numerous conformational and path sampling methods, free energy estimators, molecular minimization, dynamics, and analysis techniques, and model-building capabilities. The CHARMM program is applicable to problems involving a much broader class of many-particle systems. Calculations with CHARMM can be performed using a number of different energy functions and models, from mixed quantum mechanical-molecular mechanical force fields, to all-atom classical potential energy functions with explicit solvent and various boundary conditions, to implicit solvent and membrane models. The program has been ported to numerous platforms in both serial and parallel architectures. This article provides an overview of the program as it exists today with an emphasis on developments since the publication of the original CHARMM article in 1983. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 1545-1614, 2009

Year	DOI	Venue
2009	10.1002/jcc.21287	JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords	Field	DocType
biomolecular simulation,CHARMM program,molecular mechanics,molecular dynamics,molecular modeling,biophysical computation,energy function	Force field (chemistry),Computational chemistry,Drude particle,Potential energy,Molecular dynamics,Materials science,Molecular model	Journal
Volume	Issue	ISSN
30	SP10	0192-8651
Citations	PageRank	References
373	24.58	53
Authors
35

Search Limit

100373

Authors (35 rows)

Cited by (100 rows)

References (53 rows)

Name	Order	Citations	PageRank
Bernard R. Brooks	1	586	81.32
Charles L. Brooks III	2	1198	126.06
Alexander D. MacKerell Jr.	3	1044	98.55
Lennart Nilsson	4	382	25.61
Robert J. Petrella	5	386	30.15
Benoît Roux	6	391	26.99
Y. Won	7	373	24.58
G. Archontis	8	373	24.58
C. Bartels	9	473	36.82
Stefan Boresch	10	434	30.08
Amedeo Caflisch	11	373	24.58
Leo S. Caves	12	514	43.16
Qiang Cui	13	373	24.58
Aaron R. Dinner	14	373	24.58
Michael Feig	15	373	24.58
S. Fischer	16	373	24.58
Jiali Gao	17	373	24.58
Milan Hodoscek	18	373	24.58
Wonpil Im	19	373	24.58
Krzysztof Kuczera	20	373	24.58
Themis Lazaridis	21	373	24.58
J. Ma	22	373	24.58
V. Ovchinnikov	23	373	24.58
Emanuele Paci	24	373	24.58
Richard W. Pastor	25	373	24.58
C. B. Post	26	373	24.58
J. Z. Pu	27	373	24.58
Michael Schaefer	28	373	24.58
Bruce Tidor	29	373	24.58
Richard M. Venable	30	373	24.58
H. Lee Woodcock III	31	373	24.58
X. Wu	32	373	24.58
W. Yang	33	373	24.58
Darrin M. York	34	374	25.28
Martin Karplus	35	373	24.58