Cartesian constraints in QM/MM optimizations

López-Sosa, L; Calaminici, P; Köster, AM

López-Sosa, L; Köster, AM (通讯作者),CINVESTAV, Dept Quim, Ave Inst Politecn Nacl 2508,AP 14-740, Mexico City 07000, DF, Mexico.

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2023; 44 (30): 2358

Abstract

With the rise of quantum mechanical/molecular mechanical (QM/MM) methods, the interest in the calculation of molecular assemblies has increased consid......

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