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CHARMM: the biomolecular simulation program
- Source :
- Journal of Computational Chemistry, J.Comput.Chem.
- Publication Year :
- 2009
- Publisher :
- Wiley-Blackwell, 2009.
-
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. In addition, 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 paper provides an overview of the program as it exists today with an emphasis on developments since the publication of the original CHARMM paper in 1983.
- Subjects :
- Models, Molecular
Potential energy functions
Molecular dynamic
Molecular model
chemical model
Energy functions
Molecular dynamics
Molecular mechanicals
Computational chemistry
Nucleic Acids
computer program
CHARMM program
Many-particle systems
Amines
Explicit solvents
Chemistry
biology
Small molecules
article
Potential energy
Lipids
peptide
Dynamics
Nucleic acids
Computational Mathematics
Molecular mechanic
symbols
Membrane models
Molecular simulations
Harvard
Biomolecular simulation
2605 Computational Mathematics
Biophysical computation
Carbohydrates
Molecular modeling
1600 General Chemistry
chemistry
Article
Computational science
symbols.namesake
Parallel architectures
lipid
Simulators
10019 Department of Biochemistry
computer simulation
Computer Simulation
Molecular mechanics
Analysis techniques
Computational tools
Energy function
Computational Biology
Proteins
Quantum mechanical
General Chemistry
Mechanical force
quantum theory
nucleic acid
Implicit solvents
Models, Chemical
Path sampling method
carbohydrate
chemical structure
Quantum Theory
570 Life sciences
Drude particle
protein
Peptides
Software
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- Journal of Computational Chemistry, J.Comput.Chem.
- Accession number :
- edsair.doi.dedup.....b240cbd24403fcbc242c82d90ec7698e
- Full Text :
- https://doi.org/10.5167/uzh-19245