Subject: Re: CCL:thermodynamic integration

From: "André M. de Oliveira" <[email-masked]>
Date: Thu, 1 Jan 1998 00:11:58 -0200

Dear Dr. Keidel

Try classical Dr. P. Kollman's article, "Free energy calculations: Appications to Chemical and Biochemical Phenomena" Chem. Rev. (1993) 93, 2395-2417.

Regards,

André Mauricio de Oliveira
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Núcleo de Estudos em Química Medicinal
Departamento de Química
Universidade Federal de Minas Gerais
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  ----- Original Message ----- 
  From: Donald Keidel 
  To: [email-masked] 
  Sent: Saturday, October 26, 2002 11:06 PM
  Subject: CCL:thermodynamic integration

  Hello CCLers,
   
  I am thinking of purchasing AMBER and using Gibbs to perform some thermodynamic integration techniques.  The manual, however, does not go into too much theory regarding the TI technique used in AMBER and in particular the equation that is actually integrated over the limits of lambda.  Does anyone know of a reference that may describe the technique and equation in more detail.  Also, does anyone know of research groups that may have developed their own code to perform TI calculations?  All responses are appreciated.  Thank you very much.

  ---------------------------------------------------------------------------------------------------------------
  Donald J. Keidel
  University of California, Riverside
  Department of Biochemistry and Molecular Biology
  Riverside, CA 92521
  phone:  (909) 787-5493
  fax:  (909) 787-4434
  [email-masked]
  webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm