[gmx-users] determining the unbinding path

abhisek Mondal abhisek.mndl at gmail.com
Fri Dec 15 11:30:10 CET 2017


    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.

    Please suggest few references (regarding choosing such unbinding path)
for elaborate understanding.

Thank you.

Abhisek Mondal

*Senior Research Fellow*

*Structural Biology and Bioinformatics Division*
*CSIR-Indian Institute of Chemical Biology*

*Kolkata 700032*


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