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2017 | OriginalPaper | Chapter

2. Molecular Mechanics: Principles, History, and Current Status

Author : Valeri Poltev

Published in: Handbook of Computational Chemistry

Publisher: Springer International Publishing

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Abstract

A short survey of the general principles and selected applications of molecular mechanics (MM) is presented. The origin of molecular mechanics and its evolution is followed starting from “pre-computer” and the first computer-aided estimations of the structure and potential energy of simple molecular systems to the modern force fields and software for the computations of large biomolecules and their complexes. Analysis of the current state of physicochemical study of biological processes suggests that MM simulations based on empirical force fields have an ever-increasing impact on understanding the structure and functions of biomolecules. The problem of “classic mechanics” description of essentially quantum properties and processes is considered. Various approaches to a selection of force field mathematical expressions and parameters are reviewed. The relation between MM simplicity and “physical nature” of the properties and events is examined. Quantum chemistry contributions to MM description of complex molecular systems and MM contribution to quantum mechanics computations of such systems are considered.

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previous chapter Computational Chemistry: From the Hydrogen Molecule to Nanostructures

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Title: Molecular Mechanics: Principles, History, and Current Status
Author: Valeri Poltev
Publisher: Springer International Publishing
Book: Handbook of Computational Chemistry
Print ISBN: 978-3-319-27281-8

Electronic ISBN: 978-3-319-27282-5

Copyright Year: 2017
DOI: https://doi.org/10.1007/978-3-319-27282-5_9

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