Molecular modeling and simulation play a central role in academic and industrial
research focused on physico-chemical properties and processes. The efforts
carried out in this field have crystallized in a variety of models, simulation
methods, and computational techniques that are examining the relationship
between the structure, dynamics and functional role of biomolecules and their
interactions. In particular, there has been a huge advance in the understanding
of the molecular determinants that mediate the interaction between small
compounds acting as ligands and their macromolecular targets. This book provides
an updated description of the advances experienced in recent years in the field
of molecular modeling and simulation of biomolecular recognition,