Molecular Potential Energy Functions

Molecular Potential Energy Functions

Author: John N. Murrell

Publisher:

Published: 1984

Total Pages: 216

ISBN-13:

DOWNLOAD EBOOK

Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.


Biological Membranes

Biological Membranes

Author: Kenneth M. Merz

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 596

ISBN-13: 1468485806

DOWNLOAD EBOOK

The interface between a living cell and the surrounding world plays a critical role in numerous complex biological processes. Sperm/egg fusion, virus/cell fusion, exocytosis, endocytosis, and ion permeation are a few examples of processes involving membranes. In recent years, powerful tools such as X-ray crystal lography, electron microscopy, nuclear magnetic resonance, and infra-red and Raman spectroscopy have been developed to characterize the structure and dy namics of biomembranes. Despite this progress, many of the factors responsible for the function of biomembranes are still not well understood. The membrane is a very complicated supramolecular liquid-crystalline structure that is largely composed of lipids, forming a bilayer, to which proteins and other biomolecules are anchored. Often, the lipid bilayer environment is pictured as a hydropho bic structureless slab providing a thermodynamic driving force to partition the amino acids of a membrane protein according to their solubility. However, much of the molecular complexity of the phospholipid bilayer environment is ignored in such a simplified view. It is likely that the atomic details of the polar head group region and the transition from the bulk water to the hydrophobic core of the membrane are important. An understanding of the factors responsible for the function of biomembranes thus requires a better characterization at the molec ular level of how proteins interact with lipid molecules, of how lipids affect protein structure and of how lipid molecules might regulate protein function.


Potential Energy Functions in Conformational Analysis

Potential Energy Functions in Conformational Analysis

Author: Kjeld Rasmussen

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 241

ISBN-13: 3642455913

DOWNLOAD EBOOK

I get by with a little help from my friends The Beatles: Sgt. Pepper This book should have been in Danish. Any decent person must be able to express himself in his mother's tongue, also when expounding scientific ideas and results. Had I stuck to this ideal, the book would have been read by very few people, and, indeed, appreciated by even fewer. Having it publ ished in English gives me a chance to fulfill one ambition: to be read and judged by the international scientific community. Another reason is that the majority of my professional friends are regrettably unread in Danish, just as I am in Hebrew, Finnish and even Italian. I want to deprive them of the most obvious excuse for not reading my opus. Like a man I admired, I will first of all thank my wife. In his autobiography, Meir Weisgal, then President of the Weizmann Insti tute of SCience, wrote about his wife: "In addition to her natural endowments - which are considerable - she was a more than competent part-tim~ secretary." He wrote on, and so shall I. The book has been edited by my wife. So if the reader finds the layout pleasant as, in actual fact, I myself do, Birgit is to be praised. If there are blemishes, I am to be blamed for not having caught them.


Recent Experimental and Computational Advances in Molecular Spectroscopy

Recent Experimental and Computational Advances in Molecular Spectroscopy

Author: Rui Fausto

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 458

ISBN-13: 9401119740

DOWNLOAD EBOOK

Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.


Potential Energy Surfaces and Dynamics Calculations

Potential Energy Surfaces and Dynamics Calculations

Author: Donald Truhlar

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 859

ISBN-13: 1475717350

DOWNLOAD EBOOK

The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.