Jacob Miner

2 Questions 9 Answers 0 Followers

Questions related from Jacob Miner

Targeted MD (in Amber) with a reduced atom-set for targets?

I am trying to model the transition of a segment within protein using a starting point, an end point, and some intermediate structures with coarse-features. Specifically, I have a starting...

25 February 2021 5,295 3 View

RDKit: How do I minimize and print complete ensembles of structures?

I am new to RDKit and have been going with the following lines of code to generate and then optimize structures from SMILES files. >>> m = Chem.MolFromSmiles('....') >>> m2 =...

18 June 2020 4,362 1 View