Clozapine-D3 Dopamine Receptor Binding Free Energy Estimate via Steered Molecular Dynamics and Umbrella Sampling
DOI:
https://doi.org/10.32473/ufjur.28.141751Keywords:
antipsychotic drugs, extrapyramidal symptoms, schizophrenia, dopamine, molecular dynamics, AMBER, SMD, umbrella sampling, WHAM, PMFAbstract
This study builds on previous work that determined Clozapine to be one of the most reliable second-generation Antipsychotic Drugs (APDs) due to its proposed short term binding mechanism. AMBER was used to execute Steered Molecular Dynamics (SMD) and umbrella sampling to computationally determine the binding energy and mechanism of clozapine and the D3 dopamine receptor. The new physical chemistry-backed mechanism was then analyzed to produce a Potential of Mean Force (PMF) which was compared to the proposed mechanism from the previously referenced study.
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Copyright (c) 2026 Alyssa Blood, Dr. Alberto Perez
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