Principles of Molecular Mechanics Katsunosuke Machida Computational
methods in chemistry have become increasingly important over recent
years, and today many chemical laboratories in industry and
academia are routinely applying the principles of molecular
mechanics. This unique book, written from a theoretical chemist's
point of view, brings together the mathematical and theoretical
basis of calculations used in many molecular mechanics software
tools, and will be indispensable for anyone using computational
techniques. Principles of Molecular Mechanics contains a discussion
of the fundamental analytical expressions used in calculating
molecular properties from molecular force fields derived from a
wide variety of mathematical and physical methods. Practical
algorithms are outlined with an emphasis on speeding up calculation
and saving computer memory, essential to researchers designing or
improving computer programs for molecular mechanics. This book is
essential reading for all researchers and graduate students working
in molecular simulations, computational chemistry, theoretical
chemistry and physical chemistry.
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