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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: kuczera k. 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: kuczera k. 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. 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.
Free energy simulations of axial contacts in sickle-cell hemoglobin.
Kuczera K. Kuczera K. Biopolymers. 1996 Aug;39(2):221-42. doi: 10.1002/(SICI)1097-0282(199608)39:2%3C221::AID-BIP10%3E3.0.CO;2-H. Biopolymers. 1996. PMID: 8679951
Together with the previous study of the lateral contact [K. Kuczera et al. (1990) Proceedings of the National Academy of Science USA, Vol. 87, pp, 8481-8485], the present results provide a more complete picture of the forces driving the sickling aggregation. ...
Together with the previous study of the lateral contact [K. Kuczera et al. (1990) Proceedings of the National Academy of Scien …
104 results