[gmx-users] determining the unbinding path
jalemkul at vt.edu
Fri Dec 15 13:43:43 CET 2017
On 12/15/17 5:30 AM, abhisek Mondal wrote:
> For performing Umbrella Sampling Simulation of protein ligand system
> how should one device the proper unbinding path, as in case of biological
> systems unbinding paths can be various ?
> Few words regarding this issue would be highly appreciated.
You can (and should) investigate any that might be relevant.
> Please suggest few references (regarding choosing such unbinding path)
> for elaborate understanding.
See, e.g. http://dx.doi.org/10.1021/bi200446w
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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