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Full-Text Articles in Physical Sciences and Mathematics
Differential Geometry Based Solvation Model Ii: Lagrangian Formulation, Zhan Chen, Nathan A. Baker, Guo-Wei Wei
Differential Geometry Based Solvation Model Ii: Lagrangian Formulation, Zhan Chen, Nathan A. Baker, Guo-Wei Wei
Zhan Chen
Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages …
Disassembly Of Preformed Amyloid Ss Fibrils By Small Organofluorine Molecules, Abha Sood, Abid Shaikh, Catharine Sauer, Samson Hailemichael, Michelle Foster, Béla Török, Marianna Török
Disassembly Of Preformed Amyloid Ss Fibrils By Small Organofluorine Molecules, Abha Sood, Abid Shaikh, Catharine Sauer, Samson Hailemichael, Michelle Foster, Béla Török, Marianna Török
Abid Shaikh
A potential therapeutic approach for Alzheimer’s disease is to reduce the amount of toxic amyloid-beta oligomers and fibrillar amyloid plaques. In order to contribute to this approach the ability of small organofluorine compounds that were previously reported as successful inhibitors of fibrillogenesis to destabilize preformed fibrils of the amyloid-beta peptide was studied. These organofluorine molecules including chiral compounds were tested in vitro using standard methods based on Thioflavin-T (THT) fluorescence spectroscopy, atomic force microscopy (AFM) and Fourier-transform infrared spectroscopy (FTIR). It was observed that 5′-halogen substituted 3,3,3-trifluoromethyl-2-hydroxyl-(indol-3-yl)-propionic acid esters showed significant activity in the disassembly of the preformed fibrils. Since …