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

Justin Lemkul jalemkul at vt.edu
Sat Jun 7 21:53:43 CEST 2014

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.



Plenty of papers discuss more complex methods.



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


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