Subject: Re: CCL:Binding energy by MM

From: <[email-masked]>
Date: Fri, 10 Oct 97 16:50:42 PST

Dear  Ramon Kleber,
                   The following papesr would be helpful for calculating binding 
energies using molecular mechanics calculations.
        
        J. Med. Chem. vol 39, pages 705-712 (1996) 
        
        J. Med. Chem. vol 38, pages 305-317 (1995)
        
        J. Am. Chem. Soc. Vol 118, pages 3959-3969 (1996)

Good Luck,
M. Rami Reddy
Email: [email-masked]

 Dear CCLers,
 I would appreciate any help in getting some references (comments
will be very appreciated) on how to calculate the interaction (binding)
energy in systems like drug-receptor by using only molecular mechanics
(molecular minimization and dynamics). 
 What kind of relationship can be make about the energy calculated
by molecular mechanics (energy of forcefield)  and energy of Gibbs (delta
G), and what background theoretical is necessary to do that.
 I will sumarize.
 Best regards.
 Ramon.

____________________________________________________________________________
Ramon Kleber da Rocha                                  VOICE +55-31-499-5765
e-mail [email-masked]                     FAX   +55-31-499-5700

Laboratorio de Espectroscopia e Modelagem Molecular 
Nucleo de Estudos em Quimica Medicinal - NEQUIM
Departamento de Quimica - Instituto de Ciencias Exatas
Universidade Federal de Minas Gerais
Av. Presidente Antonio Carlos, 6627 Campus Pampulha
CEP 31-270-901 - Belo Horizonte - Minas Gerais - Brasil
____________________________________________________________________________

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