(757i) All-Atom Molecular Dynamics Simulations of the 5-HT2B G Protein-Coupled Receptor
AIChE Annual Meeting
2019
2019 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Modeling of Lipid Membranes and Membrane Proteins
Friday, November 15, 2019 - 9:42am to 9:54am
G Protein-Coupled Receptors (GPCR) are the subject of continuing research in the scientific community. These receptors are very important in drug delivery and approximately 34$\%$\cite{hauser2018pharmacogenomics} of Food and Drug Administration (FDA)-approved drugs are from the family of GPCRs. Although, much of the research is done experimentally, molecular dynamics is becoming an integral part of the research. The purpose of the work is to use molecular dynamic simulations to understand membrane simulations of the serotonin receptor (5-HT$_{2B}$. Two major ligands in the receptor are LSD (agonist) and lisuride (antagonist). Here we use large scale simulations to determining the thermodynamics of the bound and unbound serotonin receptor. Since the simulation time scale is are short, advanced simulation techniques and methods are used to circumvent those downsides. Here we use well-tempered wetadynamics, adiabatic biased molecular dynamics, and finite temperature strings to measure the mechanisms of biased agonism in the 5-HT$_{2B}$ serotonin receptor.
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