Re: [ccp4bb] off topic: rmsf in simulation

2012-12-09 Thread anita p
Hi All thanks for your detailed reply. A higher RMSF(as I showed in the png.) *doesnot *mean that the RMSD for Calpha backbone showed be high. Am I correct ?? Because in my case the backbone RMSD for the receptor of the peptide bound structure is lower than the receptor alone. Because I wanted to k

Re: [ccp4bb] off topic: rmsf in simulation

2012-12-09 Thread Chandra Verma
to complement the very nice description by jeremy, you may wish to try and decompose the vibrational modes to get this sense by focussing on the origins of the "red shift" in the vibrational spectrum and this accounts largely for the increased vibrational entropies upon complexation. This

Re: [ccp4bb] off topic: rmsf in simulation

2012-12-09 Thread Jeremy Tame
Different proteins do different things. Some adopt fewer conformations and a more rigid structure after binding a ligand, and others do the opposite. Haemoglobin is a nice example of a protein that becomes a lot more flexible after picking up ligands. For any reaction of the kind P + L -> PL ther

[ccp4bb] off topic: rmsf in simulation

2012-12-08 Thread anita p
Hi All, I am trying to understand the mechanism of protein-peptide interaction in two complexes (protein-pepA and protein-pepB). While trying to perform some simulation experiments, I find that the* root mean square fluctuation (RMSF) by residues of protein in the complex is higher than that of the