The Post Group
Purdue Seal

Modelling Dissociation Pathway of an Antiviral Agent.

Biased molecular dynamics was employed to model the dissociation pathway of an antiviral drug compound as it leaves its central binding pocket in the Human Rhinovirus Protein Capsid. One advantage of computer simulations is their ability to shed insight on questions at the atomic level in systems where high-resolution experimental data remains difficult to obtain.

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