Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
This note covers the following topics: Stretching Interactions,
The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.
It
describes in detail the role of theory in chemistry. Key concepts covered
include chemical kinetics, oxidation numbers, electronegativity, and application
of various theoretical methods like quantum dynamics and classical Newtonian
dynamics. This note also underlines the importance of an interface between the
laboratory and theory inasmuch as experimental measurements interact with the
theoretical models. It discusses advanced topics such as mixed classical and
quantum dynamics, the Car-Parrinello method, and their applications to large
biomolecules and polymers, giving insight into the scope and methods used in
modern theoretical chemistry.
This guide is meant to
provide easy access for chemistry students to develop necessary mathematical
skills in a concise, at-hand fashion. It relates key mathematical concepts that
commonly are applied in chemistry, in algebra, calculus, and statistical
methods. The book presents mathematics as fundamental to solving problems in
chemistry and for grasping more sophisticated ideas in physical chemistry,
quantum mechanics, and molecular simulations. It is focused on enhancing the
student's ability to apply mathematical tools in both theoretical and
experimental contexts in chemistry.