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.
About the editors
Qiang Cui is professor of chemistry at the University of Wisconsin-Madison, USA. He is interested in developing theoretical/computational methods for the analysis of biomolecular systems, especially concerning chemical reactions in enzymes, energy transduction in biomolecular machines, and, more recently, interaction between biomolecules, lipids, and inorganic materials.
Markus Meuwly is professor of physical and computational chemistry at the Department of Chemistry of the University of Basel and adjunct research professor at Brown University, USA. He is interested in developing computational/theoretical methods for quantitative atomistic simulations, specifically multipolar force fields and reactive processes in complex systems.
Pengyu Ren is associate professor of biomedical engineering and William J. Murray Jr. Fellow in Engineering No. 4 at the University of Texas at Austin, USA. His research interests include protein–ligand interaction, nucleic acid structure, and force field development.
