Aqsa Kamran

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Questions related from Aqsa Kamran

Request for guidance on protonation of ligand in MD simulation in gromacs and generation of correct gro file?

I hope this message finds you well. I am currently working on a research project focused on MD simulation study of drug desorption behavior on a boron nitride nanosheet with a non-covalent polymer...

29 September 2023 4,489 0 View

How to obtain correct topology of a system in which a polymer is covalently functionalized with nanosheet?

I am writing to seek assistance on a matter related to n2t file generation. I am using GROMACS and charmm36 force field in my work. I am covalently attaching a short polymer(poly-peptide) to a...

31 August 2023 7,960 2 View

How to obtain topology of a system in which a polymer is covalently functionalized with nanosheet/nanotube?

Dear research gate community, I am trying to simulate a boron nitride nanosheet covalently functionalized with a short chain polymer using charmm36 force field in gromacs. I obtained the str file...

20 August 2023 6,215 1 View

How to perform MD simulation on boron nitride nanosheet on GROMACS using charmm force field and how to create appropriate.n2t file?

I am reaching out to seek guidance and assistance regarding a challenge I've encountered while attempting to simulate boron nitride nanosheets using the CHARMM force field, specifically CHARMM36....

12 August 2023 7,899 2 View