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Glucose-based spiro-isoxazolines: A new family of potent glycogen phosphorylase inhibitors
(2009)
A series of glucopyranosylidene-spiro-isoxazolines was prepared through regio- and stereoselective [3+2]-cycloaddition between the methylene acetylated exo-glucal and aromatic nitrile oxides. The deprotected cycloadducts ...
Chiral control of current transfer in molecules
(2011)
Electron transmission through chiral molecules induced by circularly polarized light can be very different for mirror image structures. This behavior is described in terms of current transfer: the transfer of both charge ...
Indoor radon (222Rn) concentration measurements in Cyprus using high-sensitivity portable detectors
(2003)
Using high-sensitivity radon (222Rn) portable detectors (passive electronic devices of the type RADIM3), the airborne 222Rn concentration in the interior of various Cypriot buildings and dwellings was measured. For each ...
Additional studies of the probability that the events with a superjet observed by CDF are consistent with the SM prediction
(2002)
In the IV+2, 3 jet data collected by Collider Detector at Fermilab during the 1992-1995 Fermilab collider run, 13 events were observed to contain a superjet when 4.4 × 0.6 events are expected. A previous article detailed ...
Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues
(2005)
GP catalyzes the phosphorylation of glycogen to Glc-1-P. Because of its fundamental role in the metabolism of glycogen, GP has been the target for a systematic structure-assisted design of inhibitory compounds, which could ...
Lattice free energy with overlap fermions: A two-loop result
(2004)
We calculate the two-loop partition function of QCD on the lattice, using the Wilson formulation for gluons and the overlap-Dirac operator for fermions. Direct by-products of our result are the two-loop free energy and ...
CHARMM: The biomolecular simulation program
(2009)
CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, ...
Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase
(2001)
Specific amino acid binding by aminoacyl-tRNA synthetases (aaRS) is necessary for correct translation of the genetic code. Engineering a modified specificity into aminoacyl-tRNA synthetases has been proposed as a means to ...
Proton binding to proteins: A free-energy component analysis using a dielectric continuum model
(2005)
Proton binding plays a critical role in protein structure and function. We report pKa calculations for three aspartates in two proteins, using a linear response approach, as well as a "standard" Poisson-Boltzmann approach. ...
Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations
(1998)
Specific amino acid binding by aminoacyl-tRNA synthetases is necessary for correct translation of the genetic code. To obtain insight into the origin of the specificity, the binding to aspartyl-tRNA synthetase (AspRS) of ...