Chemistry at Harvard Macromolecular Mechanics (CHARMM) is the name of a widely used set of force fields for molecular dynamics, and the name for the molecular dynamics simulation and analysis computer software package associated with them.[3][4][5] The CHARMM Development Project involves a worldwide network of developers working with Martin Karplus and his group at Harvard to develop and maintain the CHARMM program. Licenses for this software are available, for a fee, to people and groups working in academia.
^Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983). "CHARMM: A program for macromolecular energy, minimization, and dynamics calculations". J. Comput. Chem. 4 (2): 187–217. doi:10.1002/jcc.540040211. S2CID 91559650.
^MacKerell, A.D. Jr.; Brooks, B.; Brooks, C. L., III; Nilsson, L.; Roux, B.; Won, Y.; Karplus, M. (1998). "CHARMM: The Energy Function and Its Parameterization with an Overview of the Program". In Schleyer, P.v.R.; et al. (eds.). The Encyclopedia of Computational Chemistry. Vol. 1. Chichester: John Wiley & Sons. pp. 271–277.{{cite encyclopedia}}: CS1 maint: multiple names: authors list (link)
^Brooks BR, Brooks CL 3rd, Mackerell AD Jr, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M (29 July 2009). "CHARMM: The biomolecular simulation program". Journal of Computational Chemistry. 30 (10): 1545–1614. doi:10.1002/jcc.21287. PMC 2810661. PMID 19444816.
Chemistry at Harvard Macromolecular Mechanics (CHARMM) is the name of a widely used set of force fields for molecular dynamics, and the name for the molecular...
topology files. The typical file extension for a GROMACS file is .gro. The CHARMM molecular dynamics package can read and write a number of standard chemical...
often performed using molecular dynamics with force fields such as GROMOS, CHARMM, or AMBER.[citation needed] Phospholipids are optically highly birefringent...
before moving back to the US where he worked on the development of the CHARMM protein force field under Martin Karplus at Harvard University. MacKerell...
algorithms developed originally in the scientific community, including CHARMM, MODELLER, DELPHI, ZDOCK, DMol3 and more. Discovery Studio provides software...
PK, Lemkul JA, et al. (January 2016). "CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive...
Manuel; Kern, Nathan R.; Zacharias, Martin; Im, Wonpil (21 July 2020). "CHARMM-GUI supports the Amber force fields". The Journal of Chemical Physics. 153...
parameters using available NMR data for disordered proteins. (examples are CHARMM 22*, CHARMM 32, Amber ff03* etc.) MD simulations restrained by experimental parameters...
continuum model of solvent effects suitable for computer simulations of small and large molecular systems. An essay on SCP-ISM CHARMM website v t e v t e...
artifact of various types associated with various traditional cultures CHARMM (Chemistry at Harvard Macromolecular Mechanics), a widely used set of force...
Yale University CHARMM No Yes Yes Yes Yes I I Yes Yes Commercial version with multiple graphical front ends is sold by BIOVIA (as CHARMm), formerly Accelrys...
the CHARMM force field is a slightly modified version of the original. The difference lies in the Lennard-Jones parameters: unlike TIP3P, the CHARMM version...
biology and material science. Im's group has led the development of the CHARMM-GUI webserver, a widely-used tool that makes generating the inputs required...
written using the Charm++ parallel programming model (not to be confused with CHARMM). It is noted for its parallel efficiency and is often used to simulate...
The Birth Caul by David J/Alan Moore/Tim Perkins Released: 1996 Label: Charmm Records Format: CD The Moon and Serpent Grand Egyptian Theater of Marvels...
biological interest. His group originated and coordinated the development of the CHARMM program for molecular dynamics simulations. Martin Karplus. Spinach on the...
participate in hydrogen bonds (polar hydrogens). An example of this is the CHARMM 19 force-field. The polar hydrogens are usually retained in the model, because...
20 papers 2006-09-11 No University of Delaware Molecular biology Use the CHARMM program to model protein-ligand docking. The goal was the development of...
2014-05-23 University of Delaware models protein-ligand docking using the CHARMM program. Yes DrugDiscovery@home Independent Drug design Supported in silico...
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