Jared Sampson

Jared Sampson

Company: Schrödinger

Job title: Senior Scientist, Life Sciences Software


Enabling Robust Prediction of Protein-Protein Binding Affinities Using FEP+ 12:45 pm

Physics-based free energy perturbation (FEP) calculations provide accurate energetics while allowing conformational flexibility by using explicit solvent molecular dynamics (MD) simulations with our state-of-the-art OPLS4 force field Enhanced sampling protocols for the mutating residue and nearby waters; intelligent handling of Proline and charged amino acids; and automated parameterization of noncanonical amino acids lead to improved…Read more

day: Day One

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