[gmx-users] determining the unbinding path

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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