CHARMM swMATH ID: 5953 Software Authors: B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, M. Karplus Description: CHARMM (Chemistry at HARvard Macromolecular Mechanics). CHARMM models the dynamics and mechanics of macromolecular systems using empirical and mixed empirical/quantum mechanical force fields. CHARMM is designed to investigate the structure and dynamics of large molecules. It performs free energy calculations of mutations and drug binding as well as conformational folding of peptides. It uses classical mechanical methods to investigate potential energy surfaces derived from experimental and ”ab initio” quantum chemical calculations. In addition, mixed quantum mechanical/classical systems can be defined to investigate chemical processes such as enzyme catalysis. Homepage: http://www.charmm.org/ Related Software: NAMD; Gromacs; APBS; AMBER; VMD; MIBPB; GROMOS; tabipb; TABI; PDB2PQR; PBEQ-Solver; LAMMPS; NAMD2; DL_POLY; Python; SG; CUDA; I-TASSER; SCWRL4; CNS Cited in: 100 Publications Further Publications: http://www.charmm.org/info/literature.html all top 5 Cited by 288 Authors 5 Wei, Guowei 4 Stefanelli, Ulisse 3 Alexov, Emil 3 Chen, Duan 3 Knepley, Matthew G. 3 Piovano, Paolo 3 Wu, Zhijun 3 Xia, Kelin 3 Xie, Dexuan 2 Ambrosia, Matthew Stanley 2 Barba, Lorena A. 2 Bardhan, Jaydeep P. 2 Chen, Jiahui 2 Dowell, Earl H. 2 Friedrich, Manuel 2 Geng, Weihua 2 Holst, Michael J. 2 Kim, Deok-Soo 2 Lavor, Carlile Campos 2 Leimkuhler, Benedict J. 2 Li, Aiqin 2 Lu, Benzhuo 2 Mainini, Edoardo 2 Mesirov, Jill P. 2 Oden, John Tinsley 2 Perahia, David 2 Ryu, Joonghyun 2 Schulten, Klaus 2 Xu, Zhenli 2 Zhenirovskyy, Maxim 1 Agrawal, Ravi P. 1 Aksoylu, Burak 1 Almeida, Fabio C. L. 1 Amaro, Rommie E. 1 Anh, Vo V. 1 Anile, Angelo Marcello 1 Attar, Peter J. 1 Bader, Brett W. 1 Bader, Joel S. 1 Bajaj, Chandrajit L. 1 Baraille, I. 1 Bardiaux, Benjamin 1 Barth, Eric 1 Bauman, Paul T. 1 Baumketner, Andrij 1 Beglov, Dmitrii 1 Bhandarkar, Milind 1 Board, John A. jun. 1 Bond, Stephen D. 1 Bordat, P. 1 Borštnik, Urban 1 Bramer, David 1 Braz, Antonio Sérgio Kimus 1 Brooks, Charles L. 1 Brower, Richard C. 1 Brunner, Robert J. 1 Buehler, Markus J. 1 Buti, Federico 1 Byrd, Richard H. 1 Cacciagrano, Diletta Romana 1 Cai, Wei 1 Cang, Zixuan 1 Carpenter, E. J. 1 Cazade, P.-A. 1 Cha, Jehyun 1 Cisneros-Ake, Luis A. 1 Cordier, Florence 1 Corradini, Flavio 1 Coveney, Peter V. 1 Crawford, Edward F. 1 Crivelli, Silvia 1 Crommelin, Daan T. 1 Cruz, Felipe A. 1 Cruzeiro, Leonor 1 Cutello, Vincenzo 1 Cyr, Eric C. 1 Czapla, Luke 1 Delhommel, Florent 1 DeLisi, Charles 1 Dixon, J. M. 1 Duong, Tap Ha 1 Eskow, Elizabeth 1 Espinosa, Horacio D. 1 Evans, Tom 1 Faghihi, Danial 1 Farrell, Kathryn 1 Fath, L. 1 Fenley, Marcia O. 1 Flook, Paul K. 1 Floudas, Christodoulos Achilleus 1 Gale, Julian D. 1 Gao, Huajian 1 Gdoutos, Eleftherios E. 1 Gervasi, Osvaldo 1 Gogolinska, Anna 1 Gomes Neto, Francisco A. M. 1 Grindon, Christina 1 Gunaratne, Ajith 1 Gursoy, Attila 1 Hamada, Tsuyoshi ...and 188 more Authors all top 5 Cited in 48 Serials 17 Journal of Computational Physics 5 Computer Physics Communications 5 Molecular Based Mathematical Biology 4 Journal of Global Optimization 3 Molecular Simulation 3 Bulletin of Mathematical Biology 3 Physica D 3 Communications in Computational Physics 2 Computers and Fluids 2 Computer Methods in Applied Mechanics and Engineering 2 International Journal for Numerical Methods in Engineering 2 Computational Mechanics 2 SIAM Journal on Scientific Computing 2 Computational Biology and Chemistry 2 International Journal of Numerical Analysis and Modeling 2 Acta Mechanica Sinica 2 Computational & Mathematical Methods in Medicine 2 Computational and Mathematical Biophysics 1 Archive for Rational Mechanics and Analysis 1 Computers & Mathematics with Applications 1 Journal of the Franklin Institute 1 Journal of Statistical Physics 1 Physica A 1 Applied Mathematics and Computation 1 BIT 1 Journal of Optimization Theory and Applications 1 Mathematical and Computer Modelling 1 Journal of Scientific Computing 1 The Journal of Supercomputing 1 SIAM Journal on Applied Mathematics 1 Mathematical Programming. Series A. Series B 1 Computational Optimization and Applications 1 Journal of Mathematical Chemistry 1 Nonlinear Dynamics 1 Chaos 1 Journal of the Royal Statistical Society. Series B. Statistical Methodology 1 Philosophical Transactions of the Royal Society of London. Series A. Mathematical, Physical and Engineering Sciences 1 Acta Mathematica Sinica. English Series 1 RAIRO. Operations Research 1 Computational Methods in Applied Mathematics 1 Natural Computing 1 Multiscale Modeling & Simulation 1 Mathematical Biosciences and Engineering 1 The IMA Volumes in Mathematics and its Applications 1 Interdisciplinary Applied Mathematics 1 Journal of Theoretical Biology 1 Bollettino dell’Unione Matematica Italiana 1 Graduate Texts in Physics all top 5 Cited in 23 Fields 66 Biology and other natural sciences (92-XX) 30 Numerical analysis (65-XX) 22 Statistical mechanics, structure of matter (82-XX) 11 Optics, electromagnetic theory (78-XX) 10 Operations research, mathematical programming (90-XX) 8 Computer science (68-XX) 8 Mechanics of deformable solids (74-XX) 7 Quantum theory (81-XX) 5 Partial differential equations (35-XX) 5 Statistics (62-XX) 3 Dynamical systems and ergodic theory (37-XX) 3 Algebraic topology (55-XX) 2 General and overarching topics; collections (00-XX) 2 Probability theory and stochastic processes (60-XX) 2 Mechanics of particles and systems (70-XX) 2 Fluid mechanics (76-XX) 1 Combinatorics (05-XX) 1 Ordinary differential equations (34-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Differential geometry (53-XX) 1 Manifolds and cell complexes (57-XX) 1 Classical thermodynamics, heat transfer (80-XX) 1 Information and communication theory, circuits (94-XX) Citations by Year