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CHARMM: the biomolecular simulation program.
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. Brooks BR, et al. Among authors: gao j. J Comput Chem. 2009 Jul 30;30(10):1545-614. doi: 10.1002/jcc.21287. J Comput Chem. 2009. PMID: 19444816 Free PMC article. Review.
All-atom empirical potential for molecular modeling and dynamics studies of proteins.
MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FT, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Wiórkiewicz-Kuczera J, Yin D, Karplus M. MacKerell AD, et al. Among authors: gao j. J Phys Chem B. 1998 Apr 30;102(18):3586-616. doi: 10.1021/jp973084f. J Phys Chem B. 1998. PMID: 24889800
Free energy of sickling: A simulation analysis.
Kuczera K, Gao J, Tidor B, Karplus M. Kuczera K, et al. Among authors: gao j. Proc Natl Acad Sci U S A. 1990 Nov;87(21):8481-5. doi: 10.1073/pnas.87.21.8481. Proc Natl Acad Sci U S A. 1990. PMID: 2236057 Free PMC article.
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