CHARMM : the biomolecular simulation program

Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry. - 1984. - 30(2009), 10 vom: 30. Juli, Seite 1545-614
1. Verfasser:	Brooks, B R (VerfasserIn)
Weitere Verfasser:	Brooks, C L 3rd, Mackerell, A D Jr, Nilsson, L, Petrella, R J, Roux, B, Won, Y, Archontis, G, Bartels, C, Boresch, S, Caflisch, A, Caves, L, Cui, Q, Dinner, A R, Feig, M, Fischer, S, Gao, J, Hodoscek, M, Im, W, Kuczera, K, Lazaridis, T, Ma, J, Ovchinnikov, V, Paci, E, Pastor, R W, Post, C B, Pu, J Z, Schaefer, M, Tidor, B, Venable, R M, Woodcock, H L, Wu, X, Yang, W, York, D M, Karplus, M
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2009
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article Research Support, N.I.H., Extramural Research Support, N.I.H., Intramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Review Carbohydrates Lipids Nucleic Acids Peptides Proteins

Beschreibung
Zusammenfassung:	Copyright 2009 Wiley Periodicals, Inc. 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
Beschreibung:	Date Completed 29.07.2009 Date Revised 11.05.2024 published: Print Citation Status MEDLINE
ISSN:	1096-987X
DOI:	10.1002/jcc.21287