12 Questions 48 Answers 0 Followers
Questions related from Pallab Kumar Borah
I am seeking to setup a dynamics simulation in GROMACS to study the effects of crowding substances "modeled as hard-spheres" on polymer blends in water. Can somebody please guide me how to model...
10 May 2019 4,992 0 View
Hello, I hope everyone is doing great. I want to calculate distances traveled (from its initial position) by a single amino acid residue at various time frames in the trajectory. To be precise...
25 June 2018 7,829 8 View
Can anyone please suggest me a way to visualize folic acid (in folic acid decorated nanoparticles) under Transmission Electron Microscopy? Any tagging methods or literature in this regards will be...
22 October 2017 1,840 3 View
I tried optimizing a ligand using B3LYP and 6-31G basis set. I am not very sure how can I find the energy for the HOMO and LUMO orbitals. I am interested in calculating the Energy Gap (delta E) =...
06 September 2017 9,238 7 View
Is DAMMIF and DAMMIN in the ATSAS package offer good possibility to model SAXS scattering profiles of polysaccharides like starch? Or is is mostly suitable for just Protein modeling?
25 April 2017 5,749 3 View
How can the amphiphilicity of a polymer estimated? Is there any specific methodology to do so? Any mention of particular literature will be helpful and highly appreciated.
19 June 2016 5,672 2 View
I have seen in some articles regarding quantification of spectral data using spectra deconvolution. How can I deconvolute the spectral data using Origin or any specialized program? Can somebody...
08 February 2016 7,631 13 View
I am a newbie to this. But, I regularly see that images of birefringent crystals or granules exhibit various colors. What do these colors tell us ? Does it have to do with the orientation or the...
04 February 2016 9,266 6 View
I wonder that there should be a relationship between binding energies, and IC50 values. Is there any open-source program to estimate it, or any technique to estimate it using binding energy values...
18 November 2014 2,737 10 View
How should I rename the ‘Zn’ as ‘M’ and provide energy coefficients for Zn in Autodock Tools? I have just started with autodock tools. My protein has Zn ion in it. In the tutorial, it says...
08 November 2014 2,490 10 View
How can I write the program that will do virtual screening using Autodock Vina. Could you please tell me how to do that? How do I create a bash script to loop through the ligands and execute the...
12 October 2014 3,412 44 View
I am using using autodock vina for molecular docking and want to visualise the interactions between ligand and receptor with the help of Discovery studio 4.0 client.Though pymol is showing the...
28 September 2014 4,550 2 View
