Search Results - "Southey, Michelle W. Y"

Characterizing Interhelical Interactions of G‑Protein Coupled Receptors with the Fragment Molecular Orbital Method by Heifetz, Alexander, Morao, Inaki, Babu, M. Madan, James, Tim, Southey, Michelle W. Y, Fedorov, Dmitri G, Aldeghi, Matteo, Bodkin, Michael J, Townsend-Nicholson, Andrea

“…G-protein coupled receptors (GPCRs) are the largest superfamily of membrane proteins, regulating almost every aspect of cellular activity and serving as key…”
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Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory by Gerogiokas, Georgios, Calabro, Gaetano, Henchman, Richard H, Southey, Michelle W. Y, Law, Richard J, Michel, Julien

“…An efficient methodology has been developed to quantify water energetics by analysis of explicit solvent molecular simulations of organic and biomolecular…”
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Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory by Gerogiokas, Georgios, Southey, Michelle W. Y, Mazanetz, Michael P, Heifetz, Alexander, Bodkin, Michael, Law, Richard J, Henchman, Richard H, Michel, J

“…Molecular dynamics simulations have been analyzed with the Grid Cell Theory (GCT) method to spatially resolve the binding enthalpies and entropies of water…”
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Evaluation of Host–Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory by Michel, Julien, Henchman, Richard H, Gerogiokas, Georgios, Southey, Michelle W. Y, Mazanetz, Michael P, Law, Richard J

“…A previously developed cell theory model of liquid water was used to evaluate the excess thermodynamic properties of confined clusters of water molecules. The…”
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Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders by Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W. Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea

“…Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for…”
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Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders by Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea

“…Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for…”
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Introduction to small molecule drug discovery and preclinical development by Southey, Michelle W. Y., Brunavs, Michael

“…Over 90% of marketed drugs are small molecules, low molecular weight organic compounds that have been discovered, designed, and developed to prompt a specific…”
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