Development of Enhanced Conformational Sampling Methods for GPCRs

development of different optical methods for determination of glucose using cadmium telluride quantum dots and silver nanoparticles

a simple, rapid and low-cost scanner spectroscopy method for the glucose determination by utilizing glucose oxidase and cdte/tga quantum dots as chromoionophore has been described. the detection was based on the combination of the glucose enzymatic reaction and the quenching effect of h2o2 on the cdte quantum dots (qds) photoluminescence.in this study glucose was determined by utilizing glucose...

Enhanced Conformational Sampling of Proteins Using TEE-REX

Enhanced conformational sampling of carbohydrates by Hamiltonian replica-exchange simulation.

Knowledge of the structure and conformational flexibility of carbohydrates in an aqueous solvent is important to improving our understanding of how carbohydrates function in biological systems. In this study, we extend a variant of the Hamiltonian replica-exchange molecular dynamics (MD) simulation to improve the conformational sampling of saccharides in an explicit solvent. During the simulati...

islanding detection methods for microgrids

امروزه استفاده از منابع انرژی پراکنده کاربرد وسیعی یافته است . اگر چه این منابع بسیاری از مشکلات شبکه را حل می کنند اما زیاد شدن آنها مسائل فراوانی برای سیستم قدرت به همراه دارد . استفاده از میکروشبکه راه حلی است که علاوه بر استفاده از مزایای منابع انرژی پراکنده برخی از مشکلات ایجاد شده توسط آنها را نیز منتفی می کند . همچنین میکروشبکه ها کیفیت برق و قابلیت اطمینان تامین انرژی مشترکان را افزایش ...

Enhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling.

A new method, fragment-based local elevation umbrella sampling (FB-LEUS), is proposed to enhance the conformational sampling in explicit-solvent molecular dynamics (MD) simulations of solvated polymers. The method is derived from the local elevation umbrella sampling (LEUS) method [ Hansen and Hünenberger , J. Comput. Chem. 2010 , 31 , 1 - 23 ], which combines the local elevation (LE) conformat...