Article

Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations

2019-02-08

Abstract excerpt

Predicting the complete free energy landscape associated with protein-ligand unbinding would greatly help designing drugs with highly optimized pharmacokinetics. Here we investigate the unbinding of the iperoxo agonist to its target human neuroreceptor M2, embedded in a neuronal membrane. By feeding out-of-equilibrium molecular simulations data in a classification analysis, we identify the few essential reaction c...

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Literature Corpus work: fa30ef7a-ed0b-54a1-aa1b-2fe6679e2000
DOI: 10.1101/544577

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