<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"> two trimers , the first that has three peptides , first pepetide goes from N to C terminus and the other are antiparallel with it they go from C to N so if you look at the end of peptides on one side of the first trimer you see LEU GLU GLU <br><div><br></div><div>then the other trimer that is one goes from <span> </span> N-terminus to C-terminus and next two that goes from <span></span>C-terminus to N-terminus so you see at the end LEU GLU LEU.</div><div><br></div><div><br></div><div>so i was thinking that if they are LEU GLU LEU then GLU LEU GLU would be better for self assembly than leu glu glu leu glu leu. am i wrong ??and if not is there any way to orient them. will capping solve the problem with the order of the side chains?? <br></div><div><br></div><div>please thanks for your help and sorry if i
bugged you alot with this topic</div><div><br></div><div>thank you<br></div><div>fz<br></div><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">De :</span></b> Justin A. Lemkul <jalemkul@vt.edu><br><b><span style="font-weight: bold;">À :</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org><br><b><span style="font-weight: bold;">Envoyé le :</span></b> Vendredi 8 Juillet 2011 14h40<br><b><span style="font-weight: bold;">Objet :</span></b> Re: Re : Re : Re : Re : Re : [gmx-users] Re: Hexamer problem/ The N and C termini of peptides<br></font><br><br><br>errabah fatima ezzahra wrote:<br>> Hi All<br>> <br>> I am using course grained model where i have the whole glutamic acid as a sphere , and the other end
is Lucine (hydrophobic) , do i need to still worry about capping the residue to evoid the negative charge in GLU from repelling other GLU .<br>> <br><br>Capping groups are applied to N- and C-termini to compensate for the charges on the termini themselves, not the side chains.<br><br>> Also is it possible to control the orientation of the peptides like to have them assembeled where it GLU LEU GLU LEU GLU LEU on one side of the trminis and the other side trmini LEU GLU LEU GLU LEU GLU because i was thinking that if it GLU GLU GLU than they will repel each other and that is my be causing the problem<br>> <br><br>I don't fully understand your question. How can you have one or the other side of a terminus? A peptide always goes from N-terminus (positively charged at neutral pH) to C-terminus (negative at neutral pH) with the amino acids in sequence within.<br><br>The sequence you model should be based on whatever it is
you're trying to model. Certainly any sequence of Glu-Glu-Glu will repel a like sequence, but if you're trying to hack that apart to make something else work, it sounds like a whole bunch of nonsense. Perhaps you can provide some more detail on what it is you're modeling. Right now it sounds like you're trying to randomly alter a peptide sequence to make them stick together.<br><br>-Justin<br><br>> fatima ezzahra<br>> <br>> ------------------------------------------------------------------------<br>> *De :* Justin A. Lemkul <<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>> *À :* Discussion list for GROMACS users <<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>> *Envoyé le :* Jeudi 7 Juillet 2011 17h03<br>> *Objet :* Re: Re : Re : Re : Re : [gmx-users] Re: Hexamer problem/ The N and C termini of
peptides<br>> <br>> <br>> <br>> errabah fatima ezzahra wrote:<br>> > Thank you so much for your help , my pdb file says that gen_seed = 473529 so i will change it to different numbers , but i saw online that <br>> Your .mdp file, you mean?<br>> <br>> > some gen_seed = -1 and that to generate random seed is that correct ??<br>> <br>> Yes, with -1 you will get a random number based on the process ID.<br>> <br>> > also please how i can control the starting initial states so that i can have starting from more one initial states?? tried looking it up on line but did not find that much information.<br>> > <br>> If you generate different velocities, then that is a different state. If you want to control what the velocities are (to some degree), then set gen_seed explicitly. If you want to start from a different configuration, build a new starting
structure.<br>> <br>> -Justin<br>> <br>> > Thank you so much<br>> ><br>> > fatima ezahra<br>> ><br>> ><br>> ><br>> > ------------------------------------------------------------------------<br>> > *De :* Justin A. Lemkul <<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a> <mailto:<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>>><br>> > *À :* Discussion list for GROMACS users <<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>>><br>> > *Envoyé le :* Jeudi 7 Juillet 2011 15h55<br>> > *Objet :* Re: Re : Re : Re : [gmx-users] Re: Hexamer problem/ The N and C
termini of peptides<br>> ><br>> ><br>> ><br>> > errabah fatima ezzahra wrote:<br>> > > I am sorry to be asking you again but do you start with different velocities by changing the temperature that will lead to change in velocities, i ma new to Gromacs so i dont know where to change he velocities, i checked the mdp file and i didn't see any velocity<br>> > ><br>> ><br>> > Keep the temperature the same and change gen_seed.<br>> ><br>> > -Justin<br>> ><br>> > > thank you<br>> > ><br>> > > Fatima ezzahra<br>> > ><br>> > > ------------------------------------------------------------------------<br>> > > *De :* Justin A. Lemkul <<a ymailto="mailto:jalemkul@vt.edu"
href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a> <mailto:<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>> <mailto:<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a> <mailto:<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>>>><br>> > > *À :* Discussion list for GROMACS users <<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>>>><br>> > > *Envoyé le :* Jeudi 7 Juillet 2011
14h55<br>> > > *Objet :* Re: Re : Re : [gmx-users] Re: Hexamer problem/ The N and C termini of peptides<br>> > ><br>> > ><br>> > ><br>> > > errabah fatima ezzahra wrote:<br>> > > > *<br>> > > ><br>> > > > hello<br>> > > > Does anybody knows why The N and C termini of peptides can be neutralized before running simulation of peptides ?? i read this some where in a research paper , they dont say why but they do that using acetyl amine groops. Probably to evoid the repulsive interactions between the end of the peptides , please correct if i am wrong as my chemistry is not good, my one trimer is made of 3 peptides that ends with GLU LEU LEU and the other trimer ends with is LEU GLU LEU , should i worry about neutralizing the
c and N termini<br>> > > ><br>> > ><br>> > > Capping groups can be added to termini using different software programs. There is no utility in Gromacs to do so. Once built, choose 'None' for the termini when running pdb2gmx to build a normal peptide bond between the terminal residue(s) and capping group(s).<br>> > ><br>> > > Such groups are often added (1) if artificial terminal attraction or repulsion should be avoided or (2) if the modeled peptide is a segment of a longer polypeptide or protein, in which case such integral charges are an incorrect representation of reality.<br>> > ><br>> > > > Also what the important of running 20 simulations of the same 6 peptides ???. is that to compare the 20 simulation results and see **** which give better simulation sorry if my
question are something i should know. i am trying to find how to get six peptides to self assemble to a hexamer . i will really appreciate your answers.<br>> > > ><br>> > ><br>> > > Running multiple simulations of a given configuration (using different starting velocities) gives better sampling. You can't conclude anything from a single trajectory. Just as you wouldn't run a single experiment on the bench and call it conclusive, so too is it true of simulations - if you run just one simulation, how do you know you're not seeing the one outlier in the data set?<br>> > ><br>> > > -Justin<br>> > ><br>> > > -- ========================================<br>> > ><br>> > > Justin A. Lemkul<br>> > > Ph.D. Candidate<br>>
> > ICTAS Doctoral Scholar<br>> > > MILES-IGERT Trainee<br>> > > Department of Biochemistry<br>> > > Virginia Tech<br>> > > Blacksburg, VA<br>> > > jalemkul[at]vt.edu | (540) 231-9080<br>> > > <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> > ><br>> > > ========================================<br>> > > -- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>> <mailto:<a ymailto="mailto:gmx-users@gromacs.org"
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href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>> <mailto:<a ymailto="mailto:gmx-users-request@gromacs.org" href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users-request@gromacs.org" href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>>>>.<br>> > > Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>> > ><br>> > ><br>> ><br>> > -- ========================================<br>> ><br>> > Justin A. Lemkul<br>> > Ph.D. Candidate<br>> > ICTAS Doctoral Scholar<br>> > MILES-IGERT Trainee<br>> > Department of Biochemistry<br>> > Virginia Tech<br>> > Blacksburg,
VA<br>> > jalemkul[at]vt.edu | (540) 231-9080<br>> > <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> ><br>> > ========================================<br>> > -- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>>><br>> > <a href="http://lists.gromacs.org/mailman/listinfo/gmx-users"
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Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>> ><br>> ><br>> <br>> -- ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> <br>> ========================================<br>> -- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a> <mailto:<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>> <a
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Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]vt.edu | (540) 231-9080<br><a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br><br>========================================<br>-- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the www interface or send it to <a ymailto="mailto:gmx-users-request@gromacs.org"
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