Dear all,
In the nice article "Free Energy Calculation for
Theophylline Binding to an RNA Aptamer:
Comparison of MM-PBSA and Thermodynamic
Integration Methods" H Gouda, I D Kuntz, D A
Case, P A Kollmann. Biopolymers. 2003 Jan;68
(1):16-34. is discussed the possibility that the
lack of quantitative agreement in the MM-PBSA
free energy estimation can result from a
inadequate treatment of the
first-solvation-shell.
I was wondering if exist new approaches to try
to solve this issue.
Thank you very much
Andrea Bortolato
---------------------------------------
Andrea Bortolato, Ph.D. Student
Molecular Modeling Section
Department of Pharmaceutical Sciences
University of Padova,
Via Marzolo, 5
35131 Padova - ITALY
Phone: +39-049-8275801
Fax: +39-049-8275366 or +39-049-8275704
e-mail:andrea.bortolato.1.unipd.it
Webpage URL
http://mms.dsfarm.unipd.it
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Received on Wed Jun 07 2006 - 06:07:08 PDT
