Dear AMBER users,
I ran a series of MD calculations on a protein, partially solvated in
water with the aim to equilibrate the solvent molecules. The equilibrated
structure is going to be employed in a docking study.
I would like to ask for your opinions: is it valuable/necessary to check
such an equilibrated protein structure by means of tools available for
structure verification in macromulecular Xray crystalography/NMR
spectroscopy, such as WHATIF and/or ADIT from the PDB ? Are there other
programs available for this type of validation ?
Ciao,
Christian
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Dr. Christian Pilger
Istituto di Strutturistica Chimica "Giordano Giacomello"
C.N.R. - Sezione di Trieste
Area Science Park - Basovizza
Strada Statale 14 - Km. 163.5
I-34012 Trieste/Italy
Tel.: +39+040+226881
Fax : +39+040+9221126
e-mail: cpilger_at_oc30.uni-paderborn.de
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Received on Thu Apr 05 2001 - 06:22:29 PDT
