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Questions related from Amali Guruge
Hi All, I am simulating a water-polymer interface using GROMACS. I want to calculate the size of (e.g., pore distribution) pores in water channels. Since my system contains both the interface and...
17 March 2024 9,686 0 View
Dear All, I want to arrange my surfactant molecules in a hexagonal arrangement for my MD simulation. Appreciate, if anyone can guide me to do that. Thank you.
01 July 2018 6,386 2 View
Dear All, My system contains water molecules and polyethylene glycol molecules. I generated the box (15.2*15.2*15.2 nm*3) using genbox command. Thereafter, PEG molecules were added using gmx...
21 October 2017 3,574 0 View
Dear All, I want to know what is the mean of positive contribution of residues to the free energy. In my analysis, there is an energy contribution of 40 kJ/mol to free binding energy by Asp533. I...
04 January 2017 3,972 4 View
Dear All, I have two receptor-ligand complexes. In one system, the ligand intercalates in DNA and from two hydrogen bonds (one with the enzyme and one with DNA duplex). In other system, the ligand...
22 March 2016 6,889 3 View
Dear all, I want to identify pi-pi base stacking interactions between my ligand and DNA. How can I do this using PyMOL? Can anyone help me? Thank you in advance.
13 November 2015 8,486 6 View
From the literature review, I found camptothecin, topotecan and CPT 11 as the anti-cancer agents for human topoisomerase I. But I want to know the availability of any other anticancer agents for...
17 August 2015 9,376 3 View
