A5091955989- Receptor Mechanisms and Signaling
- Neurotransmitter Receptor Influence on Behavior
- Monoclonal and Polyclonal Antibodies Research
- Computational Drug Discovery Methods
- Molecular Junctions and Nanostructures
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- Protein Structure and Dynamics
University of Cambridge
2023-2025
This study investigates the energy landscapes of amyloid monomers, which are crucial for understanding protein misfolding mechanisms in Alzheimer's disease. While proteins possess inherent thermodynamic stability, environmental factors can induce deviations from native folding pathways, leading to and aggregation, phenomena closely linked solubility. Using UNOPTIM program, integrates UNRES potential into Cambridge landscape framework, we conducted single-ended transition state searches...
Abstract What makes an agonist and a competitive antagonist? In this work, we aim to answer question by performing parallel tempering Monte Carlo simulations on the serotonin type 3A (5-HT ) receptor. We use linear response theory predict conformational changes in 5-HT receptor active site after applying weak perturbations its allosteric binding sites. A covariance tensor is built from sampling of apo state, harmonic approximation allows us substitute calculation ligand-induced forces with...
What makes an agonist and a competitive antagonist? In this work, we aim to answer question by performing parallel tempering Monte Carlo simulations on the serotonin type 3A (5-HT3A) receptor. We use linear response theory predict conformational changes in 5-HT3A receptor active site after weak perturbations are applied its allosteric binding sites. A covariance tensor is built from sampling of apo state, harmonic approximation allows us substitute calculation ligand-induced forces with...