Molecular dynamics activation volume

New applications, new methodologies, and new perspectives are offered in this second volume. We have arranged the contributions as follows. First are four chapters dealing with conformational analysis, molecular mechanics, and molecular dynamics. Following these are four chapters on quantum mechanically oriented topics and two chapters on quantitative structure-activity relationships (QSAR). Lastly, an essay focusing on pivotal papers and trends in the computational chemistry literature and an updated appendix on software for molecular modeling are presented. 

Investigation of the motion of adsorbed molecules, which give mechanisms and rates of re-orientation and diffusion, require alternative approaches. For systems that contain highly mobile species. Molecular Dynamics (MD) techniques are widely used. However, for many adsorbates the timescales of motion are much longer than can feasibly be simulated, so that MD is only relevant either for small molecules or at high temperatures. In order to simulate slower diffusion, the process must be considered in terms of rare events with significant activations. The activated processes are then usefully treated by transition state theory, and the associated processes treated over extended timescales and volumes by, for example, Kinetic Monte Carlo (KMQ techniques. 

The proposed volume provides basic information as well as the details of computational and computational-experimental studies improving our knowledge on functioning of alive, different properties of drugs, and predictions of new medicines. Whenever it is possible the interplay between the theory and the experiment is provided. The unique feature of the book is the fact that such different in principles computational techniques as quantum-chemical and molecular dynamic approaches on one hand and quantitative structure-activity relationships on another hand are considered inside one volume. The reviews presented in the volume cover main tendencies and priorities in apphcation of computational methods of quantum chemistry, molecular dynamics and chemoinformatics to solve the tasks of pharmacy and medicine. 

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