On 8/10/12 11:18 AM, dariush wrote:
Hi All,
I have a question regards to PMF:
Consider we are sure one protein will bind to membrane after 100ns in MD run
and make a complex. Instead of pulling protein to membrane to calculate PMF,
can we start from last configuration of protein-membrane complex and pull
out protein to separate them and calculate the PMF?
What would be the difference?
DeltaG is a state function; the direction is irrelevant. Keeping the sign
consistent with the final and initial states is the only thing that really matters.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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