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EbookBell Team
4.0
56 reviewsFor senior undergraduate/beginning graduate courses in
computational chemistry or molecular modeling for students of chemistry,
biochemistry, or medicinal chemistry.
This book provides a detailed description of the techniques employed
in molecular modeling and computational chemistry. The first part of
the book covers the two major methods used to describe the interactions
within a system (quantum mechanics and molecular mechanics). The second
part then deals with techniques that use such energy models, including
energy minimization, molecular dynamics, Monte Carlo simulations and
conformational analysis. The author also discusses the use of more
advanced modeling techniques such as the calculation of free energies
and the simulation of chemical reactions. In addition he considers
aspects of both chemoinformatics and bioinformatics and techniques that
can be used to design new molecules with specific properties. Many of
the topics are treated in considerable depth but the student is assumed
to have only a basic knowledge of the relevant physical and chemical
principles.
