[gmx-users] Umbrella sampling to calculate binding energy under martini force field
Du Jiangfeng (BIOCH)
j.du at maastrichtuniversity.nl
Fri Mar 9 11:34:41 CET 2012
How about the accuracy of the binding energy calculation by umbrella sampling for a coarse gained system in which a protein domain binding to membrane?
Coarse gained force fields are less accurate if compared with atomistic ones and too many values from it are given by estimation. Also, I was informed from a conference that it is still not reliable of the free energy calculation even in an atomistic system.
So the coarse gained system and free energy calculation are both suspected. Then, what happens if calculating the binding energy in a coarse gained system? Does the result be advisable for a wet experimental work?
Jiangfeng Du, PhD Student
Cardiovascular Research Institute Maastricht
Department of Biochemistry
P.O. Box 616
6200 MD Maastricht
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