نتایج جستجو برای: solvation isomerism
تعداد نتایج: 16128 فیلتر نتایج به سال:
Thermodynamic measurements of the solvation of salts and electrolytes are relatively straightforward, but it is not possible to separate total solvation free energies into distinct cation and anion contributions without reference to an additional extrathermodynamic assumption. The present work attempts to resolve this difficulty using molecular dynamics simulations with the AMOEBA polarizable f...
Implicit solvation models are popular alternatives to explicit solvent methods due to their ability to "pre-average" solvent behavior and thus reduce the need for computationally-expensive sampling. Previously, we have demonstrated that Poisson-Boltzmann models for polar solvation and integral-based models for nonpolar solvation can reproduce explicit solvation forces in a low-charge density pr...
The total absorption spectrometer (TAS) [1] mounted at the GSI on-line mass separator [2] was generally used for measuring β-intensity distributions of nuclei far from stability. Another particularly interesting application is, however, to investigate the structure of individual (low-lying) states of the β-decay parent and daughter nucleus, including isomers. As an example, we present here the ...
Solvation effects play a profound role in the energetics of protein folding. While a continuum dielectric model of solvation may provide a sufficiently accurate estimate of the solvation effects, until now this model was too computationally expensive and unstable for folding simulations. Here we proposed a fast yet accurate and robust implementation of the boundary element solution of the Poiss...
OBJECTIVE To determine predictors of poor outcome in patients with heterotaxy syndrome. METHODS A retrospective review of children with heterotaxy syndrome, in a single tertiary paediatric cardiology centre, was conducted between 1 January 1997 and 1 January 2014 to determine predictors of poor outcome. Poor outcome was defined as death, cardiac transplantation or New York Heart Association (...
Surgical repair of total anomalous pulmonary venous connection (TAPVC) in patients with right atrial isomerism is associated with a significant risk of recurrent pulmonary venous obstruction (PVO). We evaluate the effect of sutureless repair to reduce the risk of recurrent PVO. Since November 2007, five patients, including three neonates, with right atrial isomerism underwent sutureless repair ...
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