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Combined QM/MM study of thyroid and steroid hormone analogue interactions with αvβ3 integrin.
J Biomed Biotechnol. 2012;2012:959057. doi: 10.1155/2012/959057. Epub 2012 Apr 2.
J Biomed Biotechnol. 2012.
PMID: 22547930
Free PMC article.
Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin.
Freindorf M, Shao Y, Kong J, Furlani TR.
Freindorf M, et al.
J Inorg Biochem. 2008 Mar;102(3):427-32. doi: 10.1016/j.jinorgbio.2007.11.006. Epub 2007 Nov 28.
J Inorg Biochem. 2008.
PMID: 18180042
Free PMC article.
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Advances in methods and algorithms in a modern quantum chemistry program package.
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA Jr, Lochan RC, Wang T, Beran GJ, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL 3rd, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF 3rd, Kong J, Krylov AI, Gill PM, Head-Gordon M.
Shao Y, et al.
Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. doi: 10.1039/b517914a. Epub 2006 Jun 12.
Phys Chem Chem Phys. 2006.
PMID: 16902710
Review.
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