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PubMed COVID-19 Clinical Care

4891 - 4900 of 5066 results found

An open-source molecular builder and free energy preparation workflow

Date
Wednesday, November 02, 2022 - 4:00 AM
Description
Automated free energy calculations for the prediction of binding free energies of congeneric series of ligands to a protein target are growing in popularity, but building reliable initial binding poses for the ligands is challenging. Here, we