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Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics
Multi-scale Quantum Models for Biocatalysis
We present an overview of the energy functions used in two Anisotropic Polarizable Molecular Mechanics (APMM) procedures namely SIBFA (Sum of Interactions Between Fragments Ab initio computed) and GEM (Gaussian Electrostatic Model). As SIBFA is a second generation APMM scheme based on distributed multipoles, GEM is the first third generation APMM as it uses distributed hermite densities obtained from density fitting. The two approaches are formulated and calibrated on the basis of quantumdoi:10.1007/978-1-4020-9956-4_6 fatcat:yxq3pe4rp5hxhou3ooeyuzurnm