[gmx-users] pKa calculation from MD trajectories

[Ivano Eberini]

Hi,
we run some MD simulations for beta-lactoglobulin, starting from 
slightly different conditions.
We were wondering if it is possible to calculate the pKa value for a 
specific residue (a glutamic acid) from MD trajectories.
Thanks in advance for any suggestion and best regards,

Ivano Eberini
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Ivano Eberini
Gruppo di Studio per la Proteomica e la Struttura delle Proteine
Dipartimento di Scienze Farmacologiche
Università degli Studi di Milano
Via G. Balzaretti 9, 20133 - Milano
tel.: +39-02-503-18304	fax: +39-02-503-18284

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