Accurate Protein Electrostatics Add a New Dimension to Structure-based Drug Design

Jan 4, 2018

The combination of advanced molecular force fields and improved visualisation capabilities has enabled chemists to expand their ligand-only view of the electrostatics of their system to include proteins, water and ligands. Important insights into the causes of ligand binding are now available on desktop computers and laptops, giving chemists unprecedented control over drug design. Dr Tim Cheeseright and Katriona Scoffin of Cresset look into electrostatic interactions, at the heart of drug discovery. ...

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