Customer Reviews

Molecular Modelling: Principles and Applications

5 star:		(7)
4 star:		(4)
3 star:		(0)
2 star:		(0)
1 star:		(0)

 

 

This book is probably the best starting point if you are approaching molecular modelling for the first time. In the first part it contains a description of the models generally used to develop forcefields; I found the description of the molecular mechanics forcefields very clear and not oversimplified; then it describes the most common calculation methods, some tricks of the trade and some very interesting applications of molecular simulations (for example the basics of drug design, that I found particularly interesting). The book is not useful if you want to learn writing your own software for molecular modelling, but it's very useful for software users who want to understand how programs work and how to make the best choice among different calculation options (not an easy task for a biochemist). The author always provides the basic theory underlying molecular simulations, and the mathematical and physical parts enable the reader to understand the fundamentals of the most used methods (MD, MC and conformational analysis expecially). You don't need to be an expert in the computer field or in theorethical chemistry to enjoy the book: everyone who has a background in chemistry can take advantage of all the topics covered.

I'd like to recommend this book from the perspective of someone who is new to the field. I have only an informal background in chemistry and biology and an undergraduate physics degree that's 20 years old. Mr. Leach works through a broad range of material, from numeric solutions to the quantum equations for a molecule to algorithms for searching through the conformational space. His descriptions have to be concise in order to fit the enormous volume of material he has to cover, yet I found that I had no trouble following along. He often takes a historical approach. I found this effective. I would find myself wandering down blind alleys when examining the early solutions, then read the later art and have a greater appreciation for the problem than if the ultimate answer were presented first. I have been able to use much of the book as a practical guide in my work.

Frankly, I'm amazed that someone with a professional life can find the time to put together a book of this scope.

In this book, Andrew Leach has done a great job in describing almost every important concept, sundry as well as significant, from the field of computational chemistry and molecular modeling. From basic but very useful topics like atom types, Z matrices, and force field parametrization, to advanced ones like Ewald Sums and Low Mode Monte Carlo conformational searching, Leach gives due importance to everything. The discussions on quantum mechanics in the first few chapters are moderate on the mathematics without shying away from it, and provide just the right amount of detail. Later chapters cover the whole gamut of computational techniques, from molecular dynamics and molecular mechanics, to molecular similarity and QSAR. Examples that are relevant in chemistry and biology are scattered throughout the book and illustrate every key idea. There are many good books for computational chemistry and molecular modeling, and some are good for a few topics, others for other ones. However, if one wants to get a grip on all important topics in the area, I think this is the most comprehensive reference that one can look up.

Leach provides a very good overview of the entire computational chemistry field, discussing everything from ab initio quantum mechanical methods to molecular mechanics. The book is fairly easy to read and is appropriate for beginners. However, I did detect certain typographical errors in sections of the book discussing QM methods that may confuse those just being introduced to the field. Hopefully these will be removed in later printings. For a more detailed discussion of QM methods try Introduction to Computational Chemistry by Jensen.

Good:
This book gives an excellent overview of molecular simulation techniques starting with quantum mechanics ab initio type calculations and going up through molecular dynamics and polymer simulation. It gives a good step up from your standard physical chemistry text (such as Atkins or Chang) to being able to read the literature on modern molecular modelling techniques.

Bad:
The treatment of many methods is somewhat superficial.
The book was first written in 1996 and updated in 2000 - it is starting to get a bit out of date.

Overall I would recommend this as a solid introduction and reference.

If you could choose only one book about molecular modelling - this should be it. Everything is covered, more or less thourough, from ab initio to molecular docking, algorithms, force fields, molecular dynamics, etc. It is well written, but also works well if you want to look up single key words. The book can be read by novices to molecular modelling as well as it is useful for experts. I can highly recommend it.

This book is the black bible of molecular modeling.

It covers all the topics in the field, starting from Quantum Chemistry, to Molecular Mechanics, Molecular Dynamics, Bioinformatics, Cheminformatics and Pharmainformatics in enough depth to provide an accurate view of the basic methods employed, how are they applied and what should they used for.

It will prove most valuable to people starting in Molecular Modeling and wanting to know which methods are available, when and how should they be used and why with just the bare knowledge needed to understand what goes behind.

If you want to get a quick and dirty introduction, then I find the work of Grant and Richards will provide an executive summary suitable for a one week course introduction. But if you really want to do anything useful analyzing data and performing molecular simulations spanning the whole range of the field then this is your book.

If instead you are only interested in one sub-field, e.g. performing quantum chemistry calculations you may be more interested in texts with a more limited scope, like Young's Computational Chemistry (great for understanding how and when to use quantum methods without understanding them).

As we all know it's a great book on the subject, so there's nothing much to say about the book itself. The delivery was faster than expected and the book was in good shape. 5 stars !!!

This book is the gold standard survey of the fields of computational chemistry and molecular modeling. It is excellent for advanced undergraduates interested in the material, and also for graduate students working through rotations, course work, qualifying exams, and independent exploration. I also found it just plain interesting to read.

When the book was recommended to me, a colleague cautioned, "the only problem with the Leach book is how it communicates a superficial clarity--don't be mistaken in thinking you really understand the guts of the problem just because Leach communicates it so well." The advice was absolutely on point, and I think it serves to illustrate how well Leach has hit the target.

I hear that the Jensen book is very similar... But, until I read it I'll keep my trap shut... This is a very good book at providing some of the foundations for how many comp. chem. methods function. Gives a good overview for almost all methods, but some newer concepts (which weren't exactly developed at the time) are a bit sparser... The math isn't overly daunting if you can follow most QMech stuff, and he provides many many references in case you do get stuck... Overall, good, but perhaps needs to be overhauled for the next generation of comp. chem.