[gmx-users] determining the unbinding path

Justin Lemkul jalemkul at vt.edu
Fri Dec 15 13:43:43 CET 2017

On 12/15/17 5:30 AM, abhisek Mondal wrote:
> Hi,
>      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.
Assistant Professor
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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