Molecular modeling is becoming an increasingly important part of
chemical research and education as computers become faster and
programs become easier to use. The results, however, have not
become easier to understand. Addressing the need for a
"workshop-oriented" book, Molecular Modeling Basics provides the
fundamental theory needed to understand not only what molecular
modeling programs do, but also the gist of research papers that
describe molecular modeling results.
Written in a succinct manner using informal language, the book
presents concise coverage of key concepts suitable for novices to
the field. It begins by examining the potential energy surface
(PES), which provides the connection between experimental data and
molecular modeling. It explores ways to calculate energy by
molecular and quantum mechanics. It describes molecular properties
and the condensed phase, and shows how to extract and interpret
information from a program output. The author uses hands-on
exercises to illustrate concepts and he supplements the text with a
blog containing animated tutorials and interactive figures.
Drawn from the author's own lecture notes from a class he taught
for many years at the University of Iowa, this volume introduces
topics in such a way that beginners can clearly comprehend
molecular modeling results. A perfect supplement to a molecular
modeling textbook, the book offers students the "hands-on" practice
they need to grasp sophisticated concepts.
In addition to his blog, the author maintains a website
describing his research and one detailing his seminars.
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