This note covers the
following topics: steric energy, enthalpy of formation, comparing steric
energies, energy minimization, molecular dynamics, distance geometry and d to d
model conversion, free energy perturbation theory (FEP), continuum solvation
electrostatics, normal mode analysis, partial atomic charges.
Author(s): Thomas
W. Shattuck, Department of Chemistry, Colby College
Recent evolutions in nanosciences and
nanotechnologies provide strong arguments to support the opportunity and
importance of the topics approached in this book, the fundamental and
applicative aspects related to molecular interactions being of large interest in
both research and innovative environments. We expect this book to have a strong
impact at various education and research training levels, for young and
experienced researchers from both academia and industry.
This lecture note explores a wide range of techniques and applications in
molecular modeling and computational chemistry. Topics covered includes: ab
Initio and Semi-Empirical Quantum Mechanics, Molecular Mechanics and Dynamics
Simulation, Electrostatics, Coarse Graining Biomolecular Structure Prediction,
Advanced Electrostatics for Force Fields, Molecular Dynamics Simulation, Monte
Carlo Methods.