Re: [gmx-users] simulation of oligomers/monomers

2011-07-18 Thread Justin A. Lemkul
Kavyashree M wrote: Sir, My aim was to find out the difference between the monomer protein and monomer of the dimer. it was for a preliminary analysis of the dynamics of the structure and not a detailed study. But whatever the aim is, if the protein is stable during the simulation then can a

Re: [gmx-users] simulation of oligomers/monomers

2011-07-18 Thread Kavyashree M
Sir, My aim was to find out the difference between the monomer protein and monomer of the dimer. it was for a preliminary analysis of the dynamics of the structure and not a detailed study. But whatever the aim is, if the protein is stable during the simulation then can a comparison be made for th

Re: [gmx-users] simulation of oligomers/monomers

2011-07-18 Thread Ragothaman Yennamalli
With regards to run a monomeric simulation as resonable or not, I would agree with Mark that it depends what you wish to learn, and depends on what your hypothesis is. Ragothaman On Mon, Jul 18, 2011 at 7:49 AM, Kavyashree M wrote: > Thank you Sir, > > The interface is connected by salt bridges

Re: [gmx-users] simulation of oligomers/monomers

2011-07-18 Thread Kavyashree M
Thank you Sir, The interface is connected by salt bridges and hydrogen bonding interactions and not severely hydrophobic. I tried simulating the monomers it stayed quite stable without unfolding till 50ns. Even the other structure which are reported to be dimer is a reported as a trimer in solutio

Re: [gmx-users] simulation of oligomers/monomers

2011-07-18 Thread Ragothaman Yennamalli
Look at this paper where the simulation was done on a protein dimer: http://www.ncbi.nlm.nih.gov/pubmed/17027497 On Mon, Jul 18, 2011 at 2:50 AM, Mark Abraham wrote: > On 18/07/2011 3:08 PM, Kavyashree M wrote: > >> Dear users, >> >> I am working on a protein which is a dimer (in the crystal stru

Re: [gmx-users] simulation of oligomers/monomers

2011-07-18 Thread Mark Abraham
On 18/07/2011 3:08 PM, Kavyashree M wrote: Dear users, I am working on a protein which is a dimer (in the crystal structure), predicted according top PISA. and some of the homologous proteins are dimers (covalent /non-covalent) some are monomers. There has not been any literature regarding the