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Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R. Wang L, et al. Among authors: friesner ra. J Am Chem Soc. 2015 Feb 25;137(7):2695-703. doi: 10.1021/ja512751q. Epub 2015 Feb 12. J Am Chem Soc. 2015. PMID: 25625324
An experimental and computational analysis of the formation of the terminal nitrido complex (eta3-Cp*)2Mo(N)(N3) by elimination of N2 from Cp*2Mo(N3)2: the barrier to elimination is strongly influenced by the exo versus endo configuration of the azide ligand.
Shin JH, Bridgewater BM, Churchill DG, Baik MH, Friesner RA, Parkin G. Shin JH, et al. Among authors: friesner ra. J Am Chem Soc. 2001 Oct 17;123(41):10111-2. doi: 10.1021/ja011416v. J Am Chem Soc. 2001. PMID: 11592896 No abstract available.
Reversible dioxygen binding to hemerythrin.
Wirstam M, Lippard SJ, Friesner RA. Wirstam M, et al. Among authors: friesner ra. J Am Chem Soc. 2003 Apr 2;125(13):3980-7. doi: 10.1021/ja017692r. J Am Chem Soc. 2003. PMID: 12656634
Integrated Modeling Program, Applied Chemical Theory (IMPACT).
Banks JL, Beard HS, Cao Y, Cho AE, Damm W, Farid R, Felts AK, Halgren TA, Mainz DT, Maple JR, Murphy R, Philipp DM, Repasky MP, Zhang LY, Berne BJ, Friesner RA, Gallicchio E, Levy RM. Banks JL, et al. Among authors: friesner ra. J Comput Chem. 2005 Dec;26(16):1752-80. doi: 10.1002/jcc.20292. J Comput Chem. 2005. PMID: 16211539 Free PMC article. Review.
210 results