gromacs tutorial for simulation
beta lactamases...the numbers OXA-23, OXA-143, KPC-2, IMP-1 what these numbers are denoting?.
06 July 2017 6,843 2 View
I want to do MD simulation for metallo enzyme as well as protein-ligand complex in GROMACS. But when i use the pdb structure with zn ions it showing error. Help me to sort out this problem. Which...
10 November 2016 4,644 4 View
suggest tools to repair missing residues in PDB coordinate file
05 June 2016 2,849 2 View
In grompp in ion.trp filr creation there occur error. Fatal Error, Too much Warning (1), use option -maxwarn. could anybody tell me how to use this option, if i use this option its asking for...
02 March 2015 9,510 3 View
rectify my error Fatal error:Atom HB3 in residue SER 3 was not found in rtp entry SER with 8 atomswhile sorting atoms.
02 March 2015 2,299 10 View
gromacs forcefield error
02 March 2015 7,152 2 View
sybyl x protein - ligand complex
02 March 2015 361 2 View
I'm referring to molecular docking sybyl version 2.0
09 October 2014 8,440 5 View
I'm working on selecting antibodies against a recombinant protein that has a His-tag. My idea is to first bind the recombinant protein to a HisTRAP column and then use this column for an affinity...
07 August 2024 505 3 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...
03 August 2024 3,589 3 View
I'm guessing it's because the ligand experiences too much electron repulsion or proton repulsion from the chromium to insert them close to the 3d-orbitals which are close to the metal nucleus. Is...
03 August 2024 1,370 1 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Is it the "elution buffer" or the "dialysis buffer"? Note: I'll be using NanoDrop OneC
01 August 2024 967 3 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View
I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...
29 July 2024 9,572 3 View
