Understanding Molecular Simulations: From Algorithms to Applications.
By Daan Frenken and Berend Smit
Are you new in Molecular Dynamics? Are you interested in Montecarlo sampling? Do you want simulate rare events with transition path sampling or diffusive barrier crossing? This is the book for you! It contains all the explanations you need, with useful examples and exercises.
Essentials of Computational Chemistry: Theory and Models.
By Christopher J. Cramer
If you look for a computational chemistry book that is at the same time complete and easy, you have found it! Essentials of Computational chemistry provides you a basic understanding of molecular mechanics, quantum mechanics, DFT, and thermodynamics. It is well-explained, user-friendly, and complete.
Introduction to Computational Chemistry – 3rd Edition (February 2017)
By Frank Jensen
This is a wonderful introduction to computational chemistry, as the title itself says. The new edition is up-to-date with the recent computational chemistry developments, including tight-binding DFT, Excited State and Time-Dependent molecular properties, more extensive DFT functionals, polarizable force fields, cluster analysis, and more!
Perfect for beginners and experienced computational chemists.
A Guide to Molecular Mechanics and Quantum Chemical Calculations
By Warren J. Hehre
Molecular modeling has emerged as a viable and powerful approach to chemistry. Molecular mechanics calculations coupled with computer graphics are now widely used in lieu of “tactile models” to visualize molecular shape and quantify steric demands. Quantum chemical calculations, once a mere novelty, continue to play an ever increasing role in chemical research and teaching. They offer the real promise of being able to complement experiment as a means to uncover and explore new chemistry. There are fundamental reasons behind the increased use of calculations, in particular quantum chemical calculations, among chemists.
Drug-Membrane Interactions: Analysis, Drug Distribution, Modeling (Methods and Principles in Medicinal Chemistry)
By Joachim K. Seydel, Michael Wiese
Barrier, reservoir, target site – those are but some of the possible functions of biological lipid membranes in the complex interplay of drugs with the organism. A detailed knowledge of lipid membranes and of the various modes of drug-membrane interaction is therefore the prerequisite for a better understanding of drug action. Many of today’s pharmaceuticals are amphiphilic or catamphiphilic, enabling them to interact with biological membranes.