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Computational biophysicists use a new open source computational tool called fABMACS for molecular dynamics simulations to see beyond static images of proteins to more efficiently understand how these molecules function which could ultimately speed up the drug discovery process.

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Molecular dynamics of a biophysical model for b2-adrenergic and G protein-coupled receptor activation§

Computational Chemistry Highlights: Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics

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Free energy landscape of G-protein coupled receptors, explored by accelerated molecular dynamics