Tanmoy Sanyal

icon indicating a website link https://tanmoy7989.github.io

icon company Amgen Inc. icon location San Francisco Bay Area, CA icon location Protein design scientist and aspiring Bayesian.

Results 4 comments of Tanmoy Sanyal

Demultiplexing RepEx trajectories

@andrrizzi, Is demultiplexing now included in `MultistateAnalyzer`? I'm still fairly new to the openmm environment (and openmmtools as well), so didn't go through the `MultiStateAnalyzer` methods in detail before asking.

Modelling and docking a single protein while providing .pdb for the remaining multimer

Following this.

Adding new residue template

Some years later... I have some code that I used for PEG-ylating residues, which maybe extended to other non-canonicals. In a nutshell, given the smiles string for the non-canonical sidechain...

Adding new residue template

Hi @egallicc, terribly sorry that I missed this earlier. So, I did not submit a PR, since my strategy was not general enough. In my scenario, I had to acylate...