Hydration free energy
Intrinsically disordered regions may lower the hydration free energy in proteins: a case study of nudix hydrolase in the bacterium Deinococcus radiodurans.
... as hydration free energies [45–48]. In particular, it has been shown that the surface area dependent component in the GB/SA model, as well as in some other implicit solvent models, may not capture the non- ...
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Performance of 3D-RISM-KH in predicting hydration free energy: effect of solute parameters
... of hydration free energy (HFE) is essential for applications spanning the biological, chemical, and materials science ...solvation energy may seem straightforward, it often gets complicated ...
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Rapid prediction of solvation free energy. 2. The first-shell hydration (FiSH) continuum model
... previous fitting to hexagonal neutral bracelets as model compounds. 23 Other Continuum Solvation Models. The transferability of the FiSH model will be assessed by comparison to previously developed continuum solvation ...
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Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution
... the free energy cost for a point charge q to cross the liquid water/vapor interface, ...the hydration free energy of an ion of charge ...
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Rapid Prediction of Solvation Free Energy. 1. An Extensive Test of Linear Interaction Energy (LIE)
... interaction energy (LIE) approximation to the prediction of gas-to-water transfer (hydration) free ...diverse hydration data set comprising 564 neutral compounds with measured hydration ...
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Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge
... SAMPL2 hydration free energy blind pre- diction challenge consisted of a data set of 41 molecules divided into three subsets: explanatory, obscure and inves- tigatory, where experimental ...
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Stretcher-free high energy nonlinear amplification of femtosecond pulses in rod-type fibers
... In conclusion, we have demonstrated the produc- tion of 16 MW peak power pulses at 10 MHz repeti- tion rate from a stretcher-free Yb-doped rod-type fi- ber amplifier operating in the nonlinear regime. This ...
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Free cooling and high-energy tails of granular gases with variable restitution coefficient
... the energy dissipation due to the inelasticity of ...mechanical energy due to collisions is characterized by the so-called normal resti- tution coefficient which quantifies the loss of relative normal ...
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Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry
... decoupling free energy is not af- fected and no corrections are ...potential energy distributions in each decoupling ...potential energy distribution, then the same free energy ...
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Hydration of cement : role of triethanolamine
... / La version de cette publication peut être l’une des suivantes : la version prépublication de l’auteur, la version acceptée du manuscrit ou la version de l’éditeur. For the publisher’[r] ...
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Mechanism of hydration of calcium oxide
... L’accès à ce site Web et l’utilisation de son contenu sont assujettis aux conditions présentées dans le site LISEZ CES CONDITIONS ATTENTIVEMENT AVANT D’UTILISER CE SITE WEB. NRC Publicat[r] ...
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Delayed hydration in white-coat plaster
... Delayed hydration in white-coat plaster Ramachandran, V. S.; Sereda, P. J.; Feldman, R. F. https://publications-cnrc.canada.ca/fra/droits L’accès à ce site Web et l’utilisation de son contenu sont assujettis aux ...
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A plea for “variational neuroethology”: Comment on “Answering Schrödinger's question: A free-energy formulation”
... In brief, variational neuroethology ambitions to explain the known properties of a species' neurocognitive apparatus in terms of adaptations, i.e. stigmas of a (multi- scale, Free-Energy minimizing, ...
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Glass powder blended cement hydration modelling
... According to the MOD-model results, it is concluded that the glass powder hydration inside the cement hydration matrix affects the overall D.O.H, CH content, C-S-H content, p H and po[r] ...
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Master loop equations, free energy and correlations for the chain of matrices.
... the free energy, one has to find a solution of the loop equation which corresponds to the perturbation of a given local extremum of the free ...
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Hole-free phase plate energy filtering imaging of graphene: toward quantitative hole-free phase plate imaging in a TEM
... We have also been able to utilize HFPP-EFTEM imaging for plasmon-energy observation of Ge layers in Si single crystal MAGICAL TM sample (not shown) suggesting that HFPP-EFTEM may be suitable for chemical mapping ...
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Hydration forces at solid and fluid biointerfaces
... 14 Figure 7: (A) Interaction energy between two myelin lipid bilayers in presence of 2 mM Ca 2+ ions. Calcium ions facilitate the hemifusion of the bilayers as denoted by a breakthrough instability in the ...
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Free ion yield of trimethyl bismuth used as sensitive medium for high-energy photon detection
... the free ion yield of trimethylbismuth, which represents the number of electron-ion pairs released by the primary ...zero-field free ion yield of ...zero-field free ion yield of ...low free ...
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Free Energy Profiles along Consensus Normal Modes Provide Insight into HIV-1 Protease Flap Opening
... structure also provides information concerning its most favorable modes of deformation, which correspond to gently sloped direc- tions on the energy landscape. 16 18 Normal-mode-based coordi- nates have been ...
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Diffuse interface tracking of immiscible fluids : improving phase continuity through free energy density selection
... Fig. 9 near t = 1 s for both the VOF and T R = 0 simulations. Com- bined with the error introduced by a delay due to increased droplet falling times, the simulations only possessed qualitative similari- ties to ...
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