A Modified Divide-and-Conquer Linear-Scaling Quantum Force Field with Multipolar Charge Densities

Many-Body Effects and Electrostatics in Biomolecules, Pan Stanford Publishing, Singapore vol. Chapter 2  p. 1-32  DOI: 10.4032/9789814613934   ISBN: 9789814613927   Published: 2016-03-24 

Timothy J. Giese [ ] , Darrin M. York [ ]

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Recent advances in biomolecular modeling have emphasized the importance of inclusion of explicit electronic polarizabilty, and a description of electrostatic interactions that includes atomic multipoles; however, these additional levels of treatment necessarily increase a model’s computational cost. Ultimately, the decision as to whether inclusion of these more rigorous levels are justified rests on the degree to which they impact the specific application areas of interest, balanced with the overhead of their computational cost. The purpose of this book is to stimulate the exchange of effective Many-Body Effects and Electrostatics in Biomolecules strategies used to describe many-body effects and electrostatics across the quantum, classical, and coarse-grained modeling regimes