Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
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About the Author
Anne-Marie Sapse is at City University of New York Graduate School and John Jay College.
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1 of 1 people found the following review helpful:
4.0 out of 5 stars
The best for young theoretical chemist.,
By Phittaya Sisot (Bangkok, THAILAND) - See all my reviews
This review is from: Molecular Orbital Calculations for Biological Systems (Topics in Physical Chemistry) (Hardcover)
This book is the first book, that I bought myself. It is suitable for young computational chemist. It could guide you about the theoretical calculation in biological system. If you want to know "How you can use theoretical chemistry in biological molecule", it is the best for you.
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Key Phrases - Statistically Improbable Phrases (SIPs):
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peptide models, molecular mechanics, intramolecular hydrogen bonding, gas electron diffraction, molecular electrostatic potentials, general interaction properties function, electron correlation effects, electronic structure calculations, linear solvation energy relationships, gaseous glycine, reaction field potential, conformational potential energy surface, initio geometries, serine amide, initio geometry optimizations, molecular electrostatic potential, surface electrostatic potentials, microscopic environment, several organic molecules, alanine dipeptide, alanine amide, kth atom, calculated electrostatic potential, net atomic charges, conformational data Key Phrases - Capitalized Phrases (CAPs): (learn more)
New York, Van Alsenoy, Quantum Chem, Quantum Biol, N-acetyl N'-methyl, Gas Phase, Plenum Press, Computational Chemistry, First Principles, Stereochemical Applications of Gas-Phase Electron Diffraction, Theoretical Studies, Protein Chem, Perkin Trans, Millimeter Wave Spectrum of Glycine, Molecular Orbital Constrained Electron Diffraction Studies, Kohn-Sham Hamiltonian, Systematic Comparisons of Calculated, Electronic Structure of Proteins, Chemical Shifts, Scaled Ab Initio Force Field, Faraday Trans, Crystal Conformation Using, Gradient Relaxed Geometries, X-Ray Diffraction, Monte Carlo Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Surprise Me!
peptide models, molecular mechanics, intramolecular hydrogen bonding, gas electron diffraction, molecular electrostatic potentials, general interaction properties function, electron correlation effects, electronic structure calculations, linear solvation energy relationships, gaseous glycine, reaction field potential, conformational potential energy surface, initio geometries, serine amide, initio geometry optimizations, molecular electrostatic potential, surface electrostatic potentials, microscopic environment, several organic molecules, alanine dipeptide, alanine amide, kth atom, calculated electrostatic potential, net atomic charges, conformational data Key Phrases - Capitalized Phrases (CAPs): (learn more)
New York, Van Alsenoy, Quantum Chem, Quantum Biol, N-acetyl N'-methyl, Gas Phase, Plenum Press, Computational Chemistry, First Principles, Stereochemical Applications of Gas-Phase Electron Diffraction, Theoretical Studies, Protein Chem, Perkin Trans, Millimeter Wave Spectrum of Glycine, Molecular Orbital Constrained Electron Diffraction Studies, Kohn-Sham Hamiltonian, Systematic Comparisons of Calculated, Electronic Structure of Proteins, Chemical Shifts, Scaled Ab Initio Force Field, Faraday Trans, Crystal Conformation Using, Gradient Relaxed Geometries, X-Ray Diffraction, Monte Carlo Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Surprise Me!
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8
books
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- Energetic Materials, Volume 13: Part 2. Detonation, Combustion (Theoretical and Computational Chemistry) (Pt. 2) by P.A. Politzer on page 22
- Quantum Chemistry: Fundamentals to Applications by Tamás Veszprémi in Back Matter
- Matter in Equilibrium: Statistical Mechanics and Thermodynamics includes CD-ROM (Topics in Physical Chemistry) by R. Stephen Berry in Front Matter
- An Introduction to Nonlinear Chemical Dynamics: Oscillations, Waves, Patterns, and Chaos (Topics in Physical Chemistry) by Irving R. Epstein in Front Matter
- Physical and Chemical Kinetics: includes CD-ROM (Topics in Physical Chemistry) by R. Stephen Berry in Front Matter
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