[gmx-users] Force Field for peptides and proteins

Justin Lemkul jalemkul at vt.edu
Mon Aug 12 14:59:27 CEST 2013

On 8/12/13 8:19 AM, Maria Astón Serrano wrote:
> Dear Gromacs users,
> We would like to know which is the Force Field which is customarily
> preferred for simulations of peptides and proteins.

Interestingly, this same question was just asked on the development list, 
although the discussion indeed belongs here.


There is a wide body of literature on this topic, and it is very educational to 
read through as much of it as you can.  Some force fields, like AMBER94 and 
CHARMM22+CMAP are decidedly too helical, while others (Gromos96 53A6 being a 
good example) tend to understate helices and overstate extended configurations. 
  New parameter sets like AMBER99SB-ILDN and CHARMM22* are often used in protein 
folding studies and seem to do quite well.

I think, in the end, it depends to some extent about the scope of what you are 
doing and the protein(s) to be studied.  Even high quality force fields that 
perform well for folded proteins do not necessarily perform well on 
intrinsically disordered proteins or model peptides.



Justin A. Lemkul, Ph.D.
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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