Leszczynski / Shukla Practical Aspects of Computational Chemistry

Methods, Concepts and Applications
1. Auflage 2009
ISBN: 978-90-481-2687-3
Verlag: Springer Netherland
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 465 Seiten, eBook

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Zielgruppe

Research

Autoren/Hrsg.

Leszczynski, Jerzy

Shukla, Manoj

Inhaltsverzeichnis

Efficient and Accurate Electron Propagator Methods and Algorithms.- Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models.- Chirality and Chiral Recognition.- Multiscale Modeling: A Review.- Challenging the Multiple Minima Problem: Example of Protein Folding.- An Overview of ?-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction.- ?-Bond Prevents Short ?-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes.- QSAR Models for Regulatory Purposes: Experiences and Perspectives.- Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?.- Structure–Activity Relationships in Nitro-Aromatic Compounds.- Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques.- Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions.- Catalytic Decomposition of Organophosphorus Compounds.- Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism.- Quantum Monte Carlo for Electronic Structure.- Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon.- CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO2 Sequestration.- Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression.- The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations.- Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability.- Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases.-DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine.- Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions.