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Cole Group Profile picture
Cole Group
@ColeGroupNCL
We are a computational research group @UniofNewcastle led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology.
Apr 13, 2022 • 9 tweets • 6 min read
Delighted to introduce FEgrow: An Open-Source Molecular Builder and Free Energy Preparation Workflow! By @bieniekmat @ChemCree @rachaelpirie203 @joshhorton93 @drnataliej

Now out on @ChemRxiv #compchem: doi.org/10.26434/chemr…

🧵tweetorial... Image Let's say we have the structure of a hit compound and want to build a congeneric series of ligands bound to a protein. A common task in free energy setup.

For our example, we'll take structures from this very nice study by @JorgensenWL & coworkers: doi.org/10.1021/acscen…