On 9/9/14 8:51 AM, Tim Stauch wrote:
Dear all,
I am currently trying to “mutate" a protein by changing its backbone directly,
i.e. I am not interested in changing a specific amino acid against another (I’ve
found out that you can use VMD or Pymol for this purpose), but I am rather
interested in changing certain atoms in the backbone by another functional group. In
other words, I would like to replace, e.g., the NH-C=O-CR unit of a certain amino
acid by a couple of other atoms which do not comprise a peptide bond (e.g. a small
aromatic ring). After this, I would like to run MD simulations.
How would I do this? Is this actually possible? I would really appreciate your
help, because I have no idea how to do the first steps of setting up the
calculation (generating an input file that pdb2gmx can read, etc.). Neither an
extensive Google search nor the GROMACS manual were useful to me in this
respect.
The solution is here:
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field
The key issues are (1) generating the .rtp entry, (2) deriving suitable
parameters for whatever the residue(s) is(are), and (3) building a coordinate
file for pdb2gmx to read.
-Justin
--
==
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==
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