[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
--
==================================================
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
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
==================================================
More information about the gromacs.org_gmx-users
mailing list