Importance of Atomic Charge Concepts in Empirical Force Fields: The SCALCHA Approach to Obtaining Atomic Charges

Abstract

A general, exactly defined and simple method to obtain the parameters for empirical force fields, as applied in molecular dynamics simulations, is of great interest today. Electrostatic interactions play a very important role in molecular structures. Therefore, there is a need for a method to determine atomic charges for all molecules of biological relevance that can be used in the current monopole approach. We introduce a general, determined and simple method to project atomic charges, for example from quantum mechanical calculations, onto the existing empirical force fields

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