Understanding Molecular Simulation

Daan Frenkel, Understanding Molecular Simulation: From Algorithms to Applications

Daan Frenkel, Understanding Molecular Simulation: From Algorithms to Applications
ISBN: 0122673700 | edition 196 | PDF | 658 pages | 31 mb

Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate.
Understanding Voltammetry: Simulation of Electrode Processes

Understanding Voltammetry: Simulation of Electrode Processes by Richard G Compton, Eduardo Laborda, Kristopher R Ward
2013 | ISBN: 1783263237 | English | 260 pages | PDF | 3MB
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation [Repost]

Gregory R. Bowman, Vijay S. Pande, Frank NoƩ - An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation
Published: 2013-12-18 | ISBN: 9400776055 | PDF | 400 pages | 7 MB
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation

Gregory R. Bowman, "An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation (Advances in Experimental Medicine and Biology)"
ISBN: 9400776055 | 2013 | PDF | 148 pages | 7.2 MB

Statistical Mechanics: Theory and Molecular Simulation [Repost]  

Posted by ChrisRedfield at Nov. 22, 2013
Statistical Mechanics: Theory and Molecular Simulation [Repost]

Mark Tuckerman - Statistical Mechanics: Theory and Molecular Simulation
Published: 2010-04-19 | ISBN: 0198525265 | PDF | 712 pages | 7 MB
Roger McHaney, "Understanding Computer Simulation" (Repost)

Roger McHaney, "Understanding Computer Simulation"
ISBN: 8776815059 | edition 2009 | PDF | 172 pages | 14 mb

Computer simulation is used to reduce the risk associated with creating new systems or with making changes to existing ones. More than ever, modern organizations want assurance that investments will produce the expected results. For instance, an ssembly line may be required to produce a particular number of autos during an eight hour shift. Complex, interacting factors influence operation and so powerful tools are needed to develop an accurate analysis.
Understanding Computer Simulation by Roger McHaney (Repost)

Understanding Computer Simulation by Roger McHaney
Publisher: Roger McHaney | ISBN: 8776815059 | edition 2009 | PDF | 172 pages | 14,4 mb

Understanding Computer Simulation by Roger McHaney

Understanding Computer Simulation  

Posted by yurii1982 at Oct. 25, 2009
Understanding Computer Simulation

Understanding Computer Simulation
Publisher: Roger McHaney | ISBN: 8776815059 | edition 2009 | PDF | 172 pages | 14,47 mb

Understanding Computer Simulation by Roger McHaney

Molecular Theory of Solvation (Understanding Chemical Reactivity) by F. Hirata  eBooks & eLearning

Posted by pepoimc at June 10, 2010
Molecular Theory of Solvation (Understanding Chemical Reactivity) by F. Hirata

Molecular Theory of Solvation (Understanding Chemical Reactivity) by F. Hirata
Publisher: Springer; 1 edition (December 31, 2003) | ISBN: 1402015623 | Pages: 360 | PDF | 13.4 MB

Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.
New Algorithms for Macromolecular Simulation (Lecture Notes in Computational Science and Engineering)  (Repost)

New Algorithms for Macromolecular Simulation (Lecture Notes in Computational Science and Engineering)
Springer | 1st Edition | February 10, 2006 | Pages: 367 pages | ISBN: 3540255427 | 4.08Mb, Type: PDF

Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.