A5034365186- Receptor Mechanisms and Signaling
- Nicotinic Acetylcholine Receptors Study
- Protein Structure and Dynamics
- RNA and protein synthesis mechanisms
- Ion channel regulation and function
- RNA modifications and cancer
- Influenza Virus Research Studies
- SARS-CoV-2 and COVID-19 Research
- Force Microscopy Techniques and Applications
- Machine Learning in Materials Science
- Metalloenzymes and iron-sulfur proteins
- Advanced Memory and Neural Computing
- Photoreceptor and optogenetics research
- Adipose Tissue and Metabolism
- Lipid metabolism and biosynthesis
- Lipid Membrane Structure and Behavior
- Bacterial Genetics and Biotechnology
- Enterobacteriaceae and Cronobacter Research
- Mass Spectrometry Techniques and Applications
- Neuroscience and Neural Engineering
- Distributed and Parallel Computing Systems
- Neurotransmitter Receptor Influence on Behavior
- Scientific Computing and Data Management
- Neuroscience and Neuropharmacology Research
- Cardiomyopathy and Myosin Studies
Wayne State University
2022-2024
Michigan United
2024
Schrodinger (United States)
2023
University of Illinois Urbana-Champaign
2016-2020
Urbana University
2014-2016
Abstract Menthol contributes to poor cessation rates among smokers, in part because menthol enhances nicotine reward and reinforcement. Mentholated tobacco products contain (−)-menthol (+)-menthol, varying proportions. We examined these two stereoisomers for their ability upregulate α4β2 nAChRs alter dopamine neuron firing frequency using long-term, low-dose (≤500 n m ) exposure that is pharmacologically relevant smoking. found upregulates while (+)-menthol does not. also decreases baseline...
We utilize various computational methodologies to study menthol's interaction with multiple organic phases, a lipid bilayer, and the human α4β2 nicotinic acetylcholine receptor (nAChR), most abundant nAChR in brain. First, force field parameters developed for menthol are validated alchemical free energy perturbation simulations calculate solvation energies of water, dodecane, octanol compare results against experimental data. Next, umbrella sampling is used construct profile permeation...
Summary The glycine receptor is a pentameric, neurotransmitter-activated ion channel that transitions between closed/resting, open and desensitized states. Glycine, full agonist, produces an probability (Po) of ∼1.0 while partial agonists, such as taurine γ-amino butyric acid (GABA) yield submaximal Po values. Despite extensive studies pentameric Cys-loop receptors, there little knowledge the molecular mechanisms underpinning agonist action how from closed to conformations. Here we use...
The COVID-19 pandemic, driven by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has spurred an urgent need for effective therapeutic interventions. spike glycoprotein of SARS-CoV-2 is crucial infiltrating host cells, rendering it a key candidate drug development. By interacting with human angiotensin-converting enzyme (ACE2) receptor, initiates infection SARS-CoV-2. Linoleate known to bind glycoprotein, subsequently reducing its interaction ACE2. However, detailed...
The work of molecular machines such as the ribosome is accompanied by conformational changes, often characterized relative motions their domains. method we have developed seeks to quantify these in a general way, facilitating comparisons results obtained different researchers. Typically there are multiple snapshots structure form pdb coordinates resulting from flexible fitting low-resolution density maps, X-ray crystallography, or dynamics simulation trajectories. Our objective characterize...
Alpha/beta hydrolase domain-containing 5 (ABHD5), also termed CGI-58, is the key upstream activator of adipose triglyceride lipase (ATGL), which plays an essential role in lipid metabolism and energy storage. Mutations ABHD5 disrupt lipolysis are known to cause Chanarin-Dorfman syndrome. Despite its importance, structure remains unknown. In this work, we combine computational experimental methods build a 3D ABHD5. Multiple comparative machine learning-based homology modeling used obtain...
Understanding the determinants of α-conotoxin (α-CTX) selectivity for different nicotinic acetylcholine receptor (nAChR) subtypes is a prerequisite design tool compounds to study nAChRs. However, optimization these small, disulfide-rich peptides difficult not only because an absence α-CTX/nAChR co-structures but also it challenging predict how mutation α-CTX will alter its potency and selectivity. As prototypical system investigate selectivity, we employed LvIA that 25-fold selective α3β2...
Understanding the determinants of α-conotoxin (α-CTX) selectivity for different nicotinic acetylcholine receptor (nAChR) subtypes is a requisite design tool compounds to study nAChRs. However, optimization these small, disulfide rich peptides difficult not only because an absence α-CTX/nAChR co-structures, but also it challenging predict how mutation α-CTX will alter its potency and selectivity. As prototypical system investigate selectivity, we employed LvIA that 18-fold selective α3β2...
Understanding the determinants of α-conotoxin (α-CTX) selectivity for different nicotinic acetylcholine receptor (nAChR) subtypes is a requisite design tool compounds to study nAChRs. However, optimization these small, disulfide rich peptides difficult not only because an absence α-CTX/nAChR co-structures, but also it challenging predict how mutation α-CTX will alter its potency and selectivity. As prototypical system investigate selectivity, we employed LvIA that 18-fold selective α3β2...
Abstract The COVID-19 pandemic, driven by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has spurred an urgent need for effective therapeutic interventions. spike glycoprotein of SARS-CoV-2 is crucial infiltrating host cells, rendering it a key candidate drug development. By interacting with human angiotensin-converting enzyme (ACE2) receptor, initiates infection SARS-CoV-2. Linoleate known to bind glycoprotein, subsequently reducing its interaction ACE2. However, detailed...