Many-Body Effects and Electrostatics in Biomolecules

An important challenge that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and accuracy, so that problems of increasing complexity can be tackled in a systematic, robust manner. With contributions by leading experts in the area of biomolecular simulations, this book discusses cutting-edge ideas regarding effective strategies to describe many-body effects and electrostatics at quantum, classical, and coarse-grained levels. It not only provides an up-to-date snapshot of the current simulation field but also stimulates exchange of ideas across different sub-fields of modern computational (bio)chemistry.

As computational hardware continues to develop at a rapid pace, quantitative computations are playing an increasingly essential role in the study of biomolecular systems. One of the most important challenges that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and accuracy, so that the problems of increasing complexity can be tackled in a systematic and physically robust manner. In particular, properly treating intermolecular interactions is fundamentally important for the reliability of all computational models. In this book, contributions by leading experts in the area of biomolecular simulations discuss cutting-edge ideas regarding effective strategies to describe many-body effects and electrostatics at quantum, classical, and coarse-grained levels. The goal of the book is to not only provide an up-to-date snapshot of the current simulation field but also stimulate exchange of ideas across different sub-fields of modern computational (bio)chemistry. The text will be a useful reference for the biomolecular simulation community and help attract talented young students into this exciting frontier of research.