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Trypsin-ligand binding free energy calculation with AMOEBA.
Shi Y, Jiao D, Schnieders MJ, Ren P. Shi Y, et al. Among authors: schnieders mj. Annu Int Conf IEEE Eng Med Biol Soc. 2009;2009:2328-31. doi: 10.1109/IEMBS.2009.5335108. Annu Int Conf IEEE Eng Med Biol Soc. 2009. PMID: 19965178 Free PMC article.
Current status of the AMOEBA polarizable force field.
Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA Jr, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T. Ponder JW, et al. Among authors: schnieders mj. J Phys Chem B. 2010 Mar 4;114(8):2549-64. doi: 10.1021/jp910674d. J Phys Chem B. 2010. PMID: 20136072 Free PMC article.
Polarizable molecular dynamics in a polarizable continuum solvent.
Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Lipparini F, et al. J Chem Theory Comput. 2015 Feb 10;11(2):623-34. doi: 10.1021/ct500998q. J Chem Theory Comput. 2015. PMID: 26516318 Free PMC article.
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