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Markov State Model Analysis of Haloperidol Binding to the D 3 Dopamine Receptor by Thomas, Trayder; Yuriev, Elizabeth; Chalmers, David K. is a Physics and Astronomy article available to read on EtoBox.

What is Markov State Model Analysis of Haloperidol Binding to the D 3 Dopamine Receptor about?

We have developed Markov state models (MSMs) and hidden Markov models (HMMs) that describe the binding of haloperidol to the D 3 dopamine receptor. Haloperidol is an antipsychotic drug that binds with nanomolar affinity to the D 3 dopamine receptor, where it functions as an inverse agonist. The models were constructed using an adaptive sampling approach from 519 individual molecular dynamics simulations totaling 122 s of simulated time and encompass the entire drug binding process. They reveal short-lived metastable bound states and two distinct long-lived bound conformations that cannot be separated in affinity using our current methodology. This work extends the use of MSMs and HMMs to study ligand binding, which thus far has been limited to simpler systems.

Who reads Markov State Model Analysis of Haloperidol Binding to the D 3 Dopamine Receptor?

Author

Thomas, Trayder; Yuriev, Elizabeth; Chalmers, David K.

Publisher

American Chemical Society; American Chemical Society (ACS) (ISSN 1549-9618)

Published

2020

Language

EN

Field

Physics and Astronomy (Physical Sciences)