[gmx-users] ligand_protein binding free energy caculation using gromacs

[Justin Lemkul]

On 6/7/14, 6:25 AM, #ZHANG HAIPING# wrote:
> Dear gromacs user:
>
> Can I used gromacs to calculate the binding free energy of ligand_protein complexes?  Is there any relevant tutorial or paper? Thanks a lot.
>

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/index.html

Plenty of papers discuss more complex methods.

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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