Molecular Modeling And Simulation

Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 9780387224640
Size: 12.81 MB
Format: PDF, Mobi
View: 13

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Foundations Of Molecular Modeling And Simulation

Author: Randall Q Snurr
Publisher: Springer
ISBN: 9789811011283
Size: 18.70 MB
Format: PDF, Kindle
View: 56

This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Molecular Modelling

Author: Andrew R. Leach
Publisher: Pearson Education
ISBN: 0582382106
Size: 11.76 MB
Format: PDF, ePub
View: 24

Useful concepts in molecular modelling. An introduction to computational quantum mechanics. Advanced ab initio methods, density functional theory and solid-state quantum mechanics. Empirical force field models: molecular mechanics. Energy minimisation and related methods for exploring the energy surface. Computer simulation methods. Molecular dynamics simulation methods. Monte Carlo simulation methods. Conformational Analysis. Protein structure prediction, sequence analysis and protein folding. Four challenges in molecular modelling: free energies, solvation, reactions and solid-state defects. The use of molecular modelling and chemoinformatics to discover and design new molecules.