I want to calculate the half life of inter hydrogen bond of antigen and antibody. How I can do this?
I Want to download complete KEGG bacterial data please guide me how i can do that? or if any one have this data kindly send me. its not freely available for academic user too.
06 July 2019 8,918 6 View
Hi, I have a protein complex system, Initially i have minimized and equilibrate my system for 0.5ns. Then i want to slowly relax the side chain and back bone of my protein. i used all the restart...
09 October 2016 7,416 3 View
Hello, I want to know about umbrella sampling, and why it is required for potential of mean force for MD simulation?
08 September 2016 3,121 2 View
i want to plot total number of inter-molecular H_bond interactions between the drug compounds and target protein like below mentioned...
07 August 2015 4,118 13 View
06 July 2015 6,637 9 View
Hello, I want to run protein ligand MD simulation using Amber99sb force field. i generated protein topology files using gromacs easily but when i generated ligand topology using AmberTools15 and...
05 June 2015 4,816 3 View
I want to calculate binding free energy of antigen-antibody complex after 30ns MD simulation. I used MMPBSA but it takes approx 12 days for 1 ns (500 frames) of antigen-antibody complex in which i...
01 February 2015 3,036 15 View
I downloaded PDB ID 4I3S it contains 16 missing residues in heavy chain of antibody as well as in antigen. I want to remodelled it before running the simulation. Which is the best computational...
10 November 2014 5,217 10 View
i want to calculate inter-hydrogen bonding between antigen and antibody using pymol. how i can calculate it and how i can get the hydrogen bonding log file?is there any way to get pymol log file...
05 June 2014 6,962 3 View
I have a plot in xvg format by using xmgrace and now I want to save it in pdf format. How can I do this?
04 May 2014 4,317 4 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View
I'm a graduate student who works with an anaerobe, so I often work in an anaerobic chamber. I've been working on an assay that involves the steady-state of the quinone/ quinol pool. Anoxic...
03 March 2021 2,971 1 View
Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...
02 March 2021 2,431 3 View