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Questions related from Rahul Suresh
Hi. What is the difference between fermi energy from DOS and Bandgap from HOMO-LUMO? Should they both be same? relatively in my work the fermi energy calculated from DOS is double the bandgap...
07 July 2019 6,180 6 View
Hi. I am calculation adsorption Li ion on carbon surface. I find Li ion is adsorbed effectively on the surface forming LiC5. Also on modifying the carbon atom assembly by doping N and H, the...
05 May 2019 7,579 2 View
Dear all I am working with 2-D sheets similar to that of graphene and BN sheet. I want to roll this sheet to 1-D tubes. Unlike graphene, they do not roll to sheets on optimization. Is there any...
01 January 2019 1,235 0 View
I have performed TDDFT for Heme molecule with imidazole axial ligand and obtained the absorption spectrum. Later I have added few gas molecules to Heme and the absorption spectrum is compared with...
01 January 2019 4,246 3 View
I want to optimise heme with oxygen molecule using gauissian. The Heme B structure with imidazole as one axial ligand and oxygen as another is used here. What should be the spin state of Fe here...
11 November 2018 1,179 0 View
What is the hybridization of Fe metal atom in heme with two axial ligands? and what will be the hybridization with one axial ligand? How to calculate it? Thnak you
09 September 2018 7,301 3 View
Hi all, From NBO analysis, I observe various electronic transitions that take place between two atoms such as σ* - n*, n* - n* which contribute to the maximum stability, σ - n*. Are these...
09 September 2018 8,103 4 View
09 September 2018 9,763 3 View
I want to add the bonded parameters for fluorine molecule in oplsaa ff. I find a term kb in the ffbonded.itp. How to obtain that value for F-F molecule?
07 July 2018 9,676 2 View
Hi. I wan to perform a steered MD simulation on a protein dimer. I would like to get some assistance in framing the charmm script for the pull code. The system consists of a dimer protein (Chain...
06 June 2018 4,090 3 View
Hi. I have modeled a protein using threading algorithm. Total residues 424 and out of which 3.8% are in not allowed region 4% in generously allowed region. Of them, most of them are terminal...
05 May 2018 9,095 2 View
Hi I have simulated a protein for 100ns and the cluster analysis is performed. The xpm file is converted to eps. How should I read a cluster output and what does it infer. I have performed...
05 May 2018 8,297 6 View
Dear all, I have docked a receptor protein to another receptor (Hetero) using ZDOCK and top 10 predictions are obtained. Of the 10, 9 predictions look little weird for me, where both the...
04 April 2018 3,677 9 View
Hi. I have a protein structure, GPCR with 400 residues approx. The EC loop contains around 70 residues which makes it so flexible and they are not my attraction of studies, hence i hardly need...
01 January 1970 1,277 5 View
