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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.
Miller BR 3rd, McGee TD Jr, Swails JM, Homeyer N, Gohlke H, Roitberg AE. Miller BR 3rd, et al. Among authors: mcgee td jr. J Chem Theory Comput. 2012 Sep 11;8(9):3314-21. doi: 10.1021/ct300418h. Epub 2012 Aug 16. J Chem Theory Comput. 2012. PMID: 26605738
Defective hydrophobic sliding mechanism and active site expansion in HIV-1 protease drug resistant variant Gly48Thr/Leu89Met: mechanisms for the loss of saquinavir binding potency.
Goldfarb NE, Ohanessian M, Biswas S, McGee TD Jr, Mahon BP, Ostrov DA, Garcia J, Tang Y, McKenna R, Roitberg A, Dunn BM. Goldfarb NE, et al. Among authors: mcgee td jr. Biochemistry. 2015 Jan 20;54(2):422-33. doi: 10.1021/bi501088e. Epub 2015 Jan 7. Biochemistry. 2015. PMID: 25513833 Free PMC article.