Subject: books on Mol.mod. & comp.chem.

From: Prem Yadav <[email-masked]>
Date: Thu, 19 Nov 1998 15:24:16 -0500 (EST)

Dear CCLers,

Following is the summary of my query about books in the area of molecular
modeling, protein modeling, drug design and computational chemistry. I
thank you all who responded to me. This really helped me in making my
decission.

Prem Yadav

Molecular Mechanics Across Chemistry, by Rappe and Casewit
(University Science Books, Sausalito, CA, 1997)

Molecular Modelling: Principles and Applications,
by Leach (Addison Wesley Longman, Essex UK, 1996).

1). Guidebook on Molecular modeling in Drug Design, edited by N. Claude
Cohen, Academic Press 
2). Computer Aided molecular design, Theory and applications, J. P. Doucet
and J. weber, Academic Press
3). Exploring QSAR, Corwin Hansch and Albert Leo

Computer-aided Molecular Design,
Understanding Molecular Simulation,
Molecular Modeling and Drug Design.
Bioinformatics: the molecular modeling approach.

> I have found the following to be most useful:
> 
> 1.  "Computational Chemistry", 1995, GH Grant and WG Richards, Oxford,
> Oxford University Press
> 
>         A thin book (92 pages) but provides a nice overview of the field.
> Probably most suited for undergraduates.
> 
> 2.  "Molecular Modeling: Principles and Applications", AR Leach, 1996,
> Essex, Addison Wesley Longman Limited
> 
>         A much more robust book (595 pp) that goes into more detail than Grant and
> Richards.  Gives more examples and a more solid theoretical foundation for
> the techniques.  My choice for a graduate level textbook.
> 
> 3.  "Dynamics of Proteins and Nucleic Acids," JA McCammon and SC Harvey,
> 1987, Cambridge, Cambridge University Press.
> 
>         Always a classic - an excellent (though a little dated) description of
> simulations of proteins and nucleic acids.  Good low level introductions to
> theory with some nice examples and applications.
> 
> 4.  "Computer Simulation of Liquids", MP Allen and DJ Tildesley, 1987,
> Oxford, Clarendon Press.
> 
>         Only for the hardcore simulation junkies.  An excellent description of the
> nuts and bolts of simulation code.  Would be excellent for a course where
> the students will write programs for simulations.
> 
> 5.  "Forcefield-Based Simulations," April 1997, San Diego, Molecular
> Simulations Inc.  
> 
> 6.  "Discover 2.9.8/96.0/4.0.0. Forcefield Simulations: User Guide, Part
> 1", September 1996, San Diego, Molecular Simulations Inc.
> 
>         In my experience with teaching molecular modeling at the University of
> Cincinnati, I found these user guides from MSI to be very helpful.  They
> give a clear explanation of forcefield based simulations.

Please take a look at "Reviews in Computational Chemistry."  This book series
contains pedagogically driven tutorials and reviews in the area of
computational chemistry.  Each chapter assumes little or no previous knowledge
of the topic being described and each tutorial contains a limited amount of
mathematics.  The series is directed toward the novice computational chemist
wanting to learn about computational techniques as well as toward the seasoned
professional with expertise in one topic who wants to learn about another
topic.

We have had chapters on important facets of computational chemistry, molecular
modeling, protein modeling/engineering and drug design.

More detail about what is in each volume can be found on our Web site,
http://chem.iupui.edu/rcc/rcc.html

	F. Jensen "Introduction to Computational Chemistry"

	The first is probably closer to your needs. You can visit
	the following web-site for the second:
	http://bogense.chem.ou.dk/~icc

Here is a link to info on molecular modeling resources

http://www.chm.colostate.edu/mmac/index.html

1. Clark, Tim A handbook of Computational Chemistry, Wiley (1985).

2. Richards and Cooper, Ab Initio Molecular Orbital Calculations for
Chemists, Oxford (1985)

3. Fleming, Ian Frontier Orbitals and Organic Chemical Reactions, Wiley
(1976)

4. Jean, Volatron, and Burdett An Introduction to Molecular Orbitals, Oxford
(19934).