A Special Issue in Molecules was guest edited by us and collected 15 research articles which focused on various aspects of protein ligand interactions using wide range of experimental and computational tools. We are grateful to Jessica Wang, Section Managing Editor of MDPI who provided a dedicated and wonderful professional support for organizing this work. I hope that this reprint makes for in…
This book clearly explains the principles of molecular docking and molecular dynamics. It includes examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is organized into six chapters, each one discussing different molecular simulation methodologies and providing concret…