Browsing by Subject "Solutions"
Now showing items 1-5 of 5
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Crystallization of asymmetric patchy models for globular proteins in solution.
(Phys Rev E Stat Nonlin Soft Matter Phys, 2013-07)Asymmetric patchy particle models have recently been shown to describe the crystallization of small globular proteins with near-quantitative accuracy. Here, we investigate how asymmetry in patch geometry and bond energy ... -
Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.
(J Phys Chem B, 2010-03-04)Computer simulations of reaction processes in solution in general rely on the definition of a reaction coordinate and the determination of the thermodynamic changes of the system along the reaction coordinate. The reaction ... -
Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A.
(Nucleic acids research, 2017-05)In the canonical DNA double helix, Watson-Crick (WC) base pairs (bps) exist in dynamic equilibrium with sparsely populated (∼0.02-0.4%) and short-lived (lifetimes ∼0.2-2.5 ms) Hoogsteen (HG) bps. To gain insights into transient ... -
Optical-CT 3D Dosimetry Using Fresnel Lenses with Minimal Refractive-Index Matching Fluid.
(PLoS One, 2016)Telecentric optical computed tomography (optical-CT) is a state-of-the-art method for visualizing and quantifying 3-dimensional dose distributions in radiochromic dosimeters. In this work a prototype telecentric system (DFOS-Duke ... -
Suppression of conformational heterogeneity at a protein-protein interface.
(Proc Natl Acad Sci U S A, 2015-07-21)Staphylococcal protein A (SpA) is an important virulence factor from Staphylococcus aureus responsible for the bacterium's evasion of the host immune system. SpA includes five small three-helix-bundle domains that can each ...
