Article

A dynamical-nonequilibrium molecular dynamics (D-NEMD) alanine scanning approach for identifying allosteric positions in proteins

2025-11-30

Abstract excerpt

Allosteric effects are widespread in proteins, but predicting the impact of sequence substitutions at positions distant from ligand-binding or enzyme active sites remains challenging, as their effects are mediated through complex dynamical networks. Pinpointing such positions experimentally is labour-intensive and low throughput. Equilibrium molecular dynamics (MD) simulations are useful: analysis methods can iden...

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Literature Corpus work: 9fc2e8e9-cb23-5817-9ee3-75265505a585
DOI: 10.1101/2025.11.29.691197

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