Shigenori Tanaka - Böcker

Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical properties dependent on electron dynamics are explained. Also included are ways to deal with complex problems when all three approaches need to be considered at the same time. The book gives a rich spectrum of applications: from theoretical considerations of how ATP is produced and used as 'energy currency' in the living cell, to the effects of subtle solvent influence on properties of biopolymers and how structural changes in DNA during single-molecule manipulation may be interpreted.� Presents modern successes and trends in theoretical physical chemistry/chemical physics of biopolymers� Topics covered are of relevant importance to rapidly developing areas in science such as nanotechnology and molecular medicine� Quality selection of contributions from renowned scientists in the field

The chapters in this monograph are contributions from the Advances in Quantum Monte Carlo symposium held at Pacifichem 2010, International Chemical Congress of Pacific Basin Societies. The symposium was dedicated to celebrate the career of James B. Anderson, a notable researcher in the field.Quantum Monte Carlo provides an ab initio solution to the Schroedinger equation by performing a random walk through configuration space in imaginary time. Benchmark calculations suggest that its most commonly-used variant, "fixed-node" diffusion Monte Carlo, estimates energies with an accuracy comparable to that of high-level coupled-cluster calculations. These two methods, each having advantages and disadvantages, are complementary "gold-standards" of quantum chemistry.There are challenges facing researchers in the field, several of which are addressed in the chapters in this monograph. These include improving the accuracy and precision of quantum Monte Carlo calculations; understanding the exchange nodes and utilizing the simulated electron distribution; extending the method to large and/or experimentally-challenging systems; and developing hybrid molecular mechanics/dynamics and Monte Carlo algorithms.

This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts.

This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts.