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Full-Text Articles in Physical Sciences and Mathematics
A New Methodology For The Simulation Of Flexible Protein – Ligand Interactions, James A. Garner, John Deadman, David I. Rhodes, Renate Griffith, Paul A. Keller
A New Methodology For The Simulation Of Flexible Protein – Ligand Interactions, James A. Garner, John Deadman, David I. Rhodes, Renate Griffith, Paul A. Keller
Paul Keller
A methodology has been developed for the simulation of induced fit between a ligand and its target protein. It utilizes constrained molecular dynamics where atoms determined to be immobile from difference distance matrix studies are fixed. Application of this methodology to HIV-1 reverse transcriptase (RT) as the example target protein has demonstrated its robustness. Short simulation times are sufficient to achieve good refinement of docking poses resulting from exchange of structurally dissimilar inhibitors between crystal structures.
Corticotropin Releasing Hormone - A Gpcr Drug Target, C. Hemley, A. Mccluskey, Paul A. Keller
Corticotropin Releasing Hormone - A Gpcr Drug Target, C. Hemley, A. Mccluskey, Paul A. Keller
Paul Keller
Corticotrophin Releasing Hormone (CRH) is a primary hormone in the fight or flight response targeting a membrane bound G-protein coupled receptor (GPCR). Many people worldwide stand to benefit by the development of CRH agonists and antagonists for the treatment of anxiety and depression, with additional therapeutic targets including Alzheimer’s, pain and the prevention of premature birth: so why the delay in development? In this review, we will discuss not only CRH, related proteins, receptors and ligands, but some of the obstacles that have arisen, as well as strategies being pursued to overcome these problems in the pursuit of this GPCR …