13 Questions 28 Answers 0 Followers
Questions related from Priya Murugan
Dear researchers, For the first rxn, I performed Claisen Schmidt condensation reaction to form an animated- diarylpentadienone product in cold conditions by dissolving aminoacetophenone in...
02 November 2023 3,018 5 View
Hi researchers, I have downloaded 20,000 compounds from databases in .sdf format in a single file (size: 108 GB). Could someone guide me on splitting the enormous single ligand file into...
16 February 2023 6,112 9 View
Hi researchers, Can someone help clarify whether I can use 5-aminolevulinic acid hydrochloride (salt-form of aminolevulinic acid (ALA) instead of 5-aminolevulinic acid which is needed for the...
21 November 2022 1,658 2 View
Hi researchers, I am currently synthesizing sulfonamide compounds by reacting aminoacetophenone with cinnamaldehyde using 6M NaOH (catalyst) and aqueous ethanol (solvent) at room temperature...
09 September 2022 4,710 7 View
Hi researchers, I have used AMBER CPPTRAJ to generate dssp.gnu to view the 2D secondary structure of my protein throughout the molecular dynamic simulation using Gnuplot software....
19 May 2022 3,250 3 View
Hi researchers, I have used Amber16 to run a molecular dynamics simulation of my protein system for 50 ns. After the production run was completed, I have generated an MD trajectory with 2500...
24 March 2022 5,037 1 View
Hi, researchers, Kindly please guide me on how ambpdb from AmberTools which has the flag "-offset" can allow shifting in residue numbering? I tried but the amber doesn't recognise the flag...
09 June 2021 6,212 2 View
Hi Researchers, I'm currently trying to generate parameters for the ligand and heme group that bind/crystallised with the protein structure. I need to know, which software or programme is the...
15 May 2021 3,222 8 View
I have used ATB 3.0 software to generate parameters for my ligand and heme group molecules to prepare them for molecular dynamic simulation using Amber version 16 in Linux. However, I found there...
11 May 2021 8,153 2 View
When I'm trying to use the antechamber in amber version 16, I couldn't proceed using it to generate parameters, topology and coordinate files as I got this type of error. The error mentioning...
11 May 2021 1,760 3 View
Hi researcher, I'm really looking for your guidance and help in order for me to pursue my next step in computational work. I'm new to computational work and keen to learn more. Currently, I'm...
01 January 1970 6,939 2 View
Dear researchers, Recently, I have been facing an issue in purifying my recombinant protein because my protein is not binding to the Ni-NTA resin. His-tagged CYP121 protein was expressed in E....
01 January 1970 1,401 6 View
I have synthesised curcuminoid-based compounds to test against my target protein. These compounds are highly hydrophobic and show poor solubility in aqueous buffers. I initially dissolved them in...
01 January 1970 7,877 3 View
