Nanoscale Simulations

QM/MM simulations

QM/MM simulationsare a natural way to treat large systems were one part is of particular interest, for example the active site of a protein (Fig. 1). This multiscale technique combines classical force fields, accurately describing the largest part of the system, with a QM model of the active site. In this way, chemical processes (enzymatic catalysis) or hard to parametrize active sites, can be described, respecting the complexity and environment of large biological systems.[7] The challenge I addressed[8] is to interface both regions in an accurate and consistent way. In particular, electronic polarization by the environment, proper termination of the valence, and efficient longe range coupling have all been taken into account.[8,7,15,10] Implemented in CPMD, this code is still actively used to study enzymatic catalysis or complex active sites [13, 12, 32, 26], and has been enhanced, for example, to perform spectroscopy in solution.[14]


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