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Protein conformational sampling for identification of cryptic pockets

Protein conformational sampling for identification of cryptic pockets
This webinar was co-presented by David LeBard, Head of Enhanced Sampling, and Neha Vithani, a Scientific Software Developer (in Enhanced Sampling Group).
The first part of the webinar was presented by David LeBard, Head of Enhanced Sampling. The session focused on a novel computational method called weighted ensemble, designed to efficiently explore rare protein conformational states crucial for drug discovery. The presentation will introduce the methodology and demonstrate its application to three specific proteins, emphasizing its potential for automatically sampling relevant conformational states for successful drug development.
The second part was presented by Neha Vithani, a Scientific Software Developer. Neha delved into the identification of cryptic pockets within target proteins, crucial for advancing drug discovery by revealing hidden binding sites. The presentation showcased three physics-based approaches to pocket identification implemented in Orion, emphasizing the use of xenon atoms as probes, and demonstrating the success of weighted ensemble simulations in retrospectively predicting known cryptic pockets, with a specific focus on the difficult-to-drug KRAS protein.
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