%0 Journal Article %1 Brooks2009CHARMM %A Brooks, B. R. %A Brooks, C. L. %A Mackerell, A. D. %A Nilsson, L. %A Petrella, R. J. %A Roux, B. %A Won, Y. %A Archontis, G. %A Bartels, C. %A Boresch, S. %A Caflisch, A. %A Caves, L. %A Cui, Q. %A Dinner, A. R. %A Feig, M. %A Fischer, S. %A Gao, J. %A Hodoscek, M. %A Im, W. %A Kuczera, K. %A Lazaridis, T. %A Ma, J. %A Ovchinnikov, V. %A Paci, E. %A Pastor, R. W. %A Post, C. B. %A Pu, J. Z. %A Schaefer, M. %A Tidor, B. %A Venable, R. M. %A Woodcock, H. L. %A Wu, X. %A Yang, W. %A York, D. M. %A Karplus, M. %D 2009 %I Wiley Subscription Services, Inc., A Wiley Company %J Journal of Computational Chemistry %K charmm computational-biology molecular-dynamics software %N 10 %P 1545--1614 %R 10.1002/jcc.21287 %T CHARMM: The biomolecular simulation program %U http://dx.doi.org/10.1002/jcc.21287 %V 30 %X 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. © 2009 Wiley Periodicals, Inc.J Comput Chem, 2009.

@article{Brooks2009CHARMM, 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. © 2009 Wiley Periodicals, Inc.J Comput Chem, 2009.}, added-at = {2016-01-25T23:09:25.000+0100}, author = {Brooks, B. R. and Brooks, C. L. and Mackerell, A. D. and Nilsson, L. and Petrella, R. J. and Roux, B. and Won, Y. and Archontis, G. and Bartels, C. and Boresch, S. and Caflisch, A. and Caves, L. and Cui, Q. and Dinner, A. R. and Feig, M. and Fischer, S. and Gao, J. and Hodoscek, M. and Im, W. and Kuczera, K. and Lazaridis, T. and Ma, J. and Ovchinnikov, V. and Paci, E. and Pastor, R. W. and Post, C. B. and Pu, J. Z. and Schaefer, M. and Tidor, B. and Venable, R. M. and Woodcock, H. L. and Wu, X. and Yang, W. and York, D. M. and Karplus, M.}, biburl = {https://www.bibsonomy.org/bibtex/2b1230baab4b2d8720980dfeb1a9fa22d/salotz}, description = {CHARMM: The biomolecular simulation program - Brooks - 2009 - Journal of Computational Chemistry - Wiley Online Library}, doi = {10.1002/jcc.21287}, interhash = {d893d73d512bbe29ae7a15724a3d080e}, intrahash = {b1230baab4b2d8720980dfeb1a9fa22d}, issn = {1096-987X}, journal = {Journal of Computational Chemistry}, keywords = {charmm computational-biology molecular-dynamics software}, number = 10, pages = {1545--1614}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, timestamp = {2016-01-25T23:09:25.000+0100}, title = {CHARMM: The biomolecular simulation program}, url = {http://dx.doi.org/10.1002/jcc.21287}, volume = 30, year = 2009 }