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- [1] Hydrolysis of B-lactam via ab initio and QM/MM simulationsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 335 - 335Alexandrova, Anastassia N.Jorgensen, William L.
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- [5] Ab initio and hybrid QM/MM simulations on massively parallel supercomputers: Experience at ERDCABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237Isayev, OlexandrLeszczynski, JerzyGorb, LeonidHill, Frances
- [6] Ab initio QM/MM MD simulations of the hydrated Ca2+ ionPURE AND APPLIED CHEMISTRY, 2004, 76 (01) : 37 - 47Schwenk, CFRode, BM
- [7] PHYS 304-Consistent and effective sampling in ab initio QM/MM simulationsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234Warshel, Arieh
- [8] Correlated ab initio QM/MM studies on enzymesABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2869 - U2869Thiel, W
- [9] Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Simulations of the Hydrolysis Reaction Catalyzed by Protein Arginine Deiminase 4JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (52): : 16705 - 16710Ke, ZhihongWang, ShenglongXie, DaiqianZhang, Yingkai
- [10] Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme ReactionsCOMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A, 2016, 577 : 105 - 118Zhou, Y.Wang, S.Li, Y.Zhang, Y.