AMBER: MMPBSA calculations on Highly charged systems

From: Vitor Manuel Sousa F?x <>
Date: Tue, 17 May 2005 12:01:21 +0100

MMPBSA calculations with highly charged species

One of my students is working on molecular recognition of
anions by macrocylic receptors. The charges of anions are
typically -2 while the receptors take the charge of +6.
 He is using the MMPBSA methodology to estimate the values
stability constants in water. However, the values found
are systematically overestimated (using PB or GB) when
compared with experimental ones. I suspect that the MMPBSA
approach is inappropriate for the estimation of stability
constants when highly charged species are considered. Can
anyone send me some information about this matter?
Thank you very much in advance

Vitor Felix
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Received on Tue May 17 2005 - 12:53:01 PDT
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