Browsing by Subject "thermodynamics"
Now showing items 1-20 of 24
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Activated biochar derived from cactus fibres - Preparation, characterization and application on Cu(II) removal from aqueous solutions
(2014)The adsorption efficiency of activated biochar prepared from cactus fibres regarding the removal of Cu(II) from aqueous solutions has been investigated as a function of various physicochemical parameters (e.g. pH, initial ...
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Cationic amphiphilic model networks based on symmetrical ABCBA pentablock terpolymers: Synthesis, characterization, and modelling
(2007)Eight isomeric networks based on equimolar terpolymers were synthesized using group transfer polymerization (GTP) and were characterized in terms of their swelling properties. Two hydrophilic monomers, the nonionic methoxy ...
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Classical and nonclassical isomers of tropylium, silatropylium, and germatropylium cations. Descending the periodic table increases the preference for nonclassical structures
(1997)Ab initio calculations at the G2(MP2,SVP) level predict that there is a striking transition from a preference for classical isomers on the C7H7+ surface to a preference for nonclassical isomers on the C6H7Ge+ surface. The ...
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A correction to the calculation of the Gibbs free energy of adsorption for biomolecules in ion-exchange systems
(1997)We wish to propose a correction to the methodology introduced by Gerstner et al. [J.A. Gerstner, J.A. Bell, S.M. Cramer, Biophys. Chem. 52 (1994) 97-106] for the calculation of Gibbs free energies of adsorption of biomolecules ...
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Enthalpic Contribution to Protein Stability: Insights from Atom-Based Calculations and Statistical Mechanics
(1995)This chapter discusses published analyses of protein stability based on model compound data and outlines the assumptions that have been made. The enthalpy of protein folding is considered and a thermodynamic cycle is used ...
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Experimental and theoretical studies on physico-chemical parameters affecting the solubility of phosphogypsum
(2009)Phosphogypsum is a waste by-product of the phosphate fertilizer industry, which is usually disposed in the environment because of its restricted use in industrial applications. Physico-chemical conditions existing in stack ...
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Free energy simulations come of age: Protein-ligand recognition
(2002)In recent years, molecular dynamics simulations of biomolecular free energy differences have benefited from significant methodological advances and increased computer power. Applications to molecular recognition provide ...
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Free energy simulations: The meaning of the individual contributions from a component analysis
(1994)A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred ...
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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 ...
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Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase
(2005)Glycogen phosphorylase (GP) is currently exploited as a target for inhibition of hepatic glycogenolysis under high glucose conditions. Spirohydantoin of glucopyranose and N-acetyl-β-D-glucopyranosylamine have been identified ...
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Microphase separation in ABA triblock copolymer-based model conetworks in the bulk: Effect of loop formation
(2006)This work estimates the free energy and domain size and predicts the phase diagram of microphase-separated model polymer conetworks, consisting of end-linked ABA triblock copolymers with cross-link points of relatively low ...
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NMR and theoretical investigations on the structures and dynamics of octahedral bis(chelate)dichloro VIII compounds isolated by an unusual reduction of non-oxo VIV species
(2003)Reaction of the non-oxo VIV species [VIVCl2(LOO)2] [LOO = acetylacetonate (acac-) or benzoylacetonate (bzac-)] with a chelate nitrogen-donor ligand LNN in acetonitrile leads to the reduction of VIV to VIII and the formation ...
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o-Phenylene halocarbenonitrenes and o-phenylene chlorocarbenocarbene: A combined experimental and computational approach
(2005)Computations find that o-phenylene(halo)carbenonitrenes 2-XN, X = F, Cl, Br, have quinoidal singlet biradical ground states such as the parent o-phenylenecarbenonitrene (2-HN). Compared to the parent 2-HN, halogen substitution ...
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Physical constraints on charge transport through bacterial nanowires
(2012)Extracellular appendages of the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1 were recently shown to sustain currents of 10 10 electrons per second over distances of 0.5 microns [El-Naggar et al., Proc. ...
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Proteus and the design of ligand binding sites
(2016)This chapter describes the organization and use of Proteus, a multitool computational suite for the optimization of protein and ligand conformations and sequences, and the calculation of pKα shifts and relative binding ...
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Redox chemistry of sulphate and uranium in a phosphogypsum tailings dump
(2010)The present study aims to assess the effect of redox conditions existing within the tailings dump on the stability of phosphogypsum (e.g. sulphate reduction) and uranium(VI). Phosphogypsum sampling and in-situ measurements ...
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Relative stabilities and hydride affinities of silatropylium and silabenzyl cations and their isomers. Comparison with the carbon analogues tropylium and benzyl cations
(1996)High-level ab initio calculations on silatropylium (1-Si) and silabenzyl (2-Si) cations and seven of their low-lying isomers (3-8), as well as on their carbon analogues, tropylium (1-C) and benzyl (2-C) cations, are reported. ...
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Ring opening of the cyclopropylcarbinyl radical and its N- and O- substituted analogues: A theoretical examination of very fast unimolecular reactions
(1998)High level ab initio molecular orbital calculations have been used to examine the ring opening of the cyclopropylcarbinyl radical and its heterosubstituted analogues. The applicability of various theoretical techniques to ...
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Scaling rules for diffusive drug delivery in tumor and normal tissues
(2011)Delivery of blood-borne molecules and nanoparticles from the vasculature to cells in the tissue differs dramatically between tumor and normal tissues due to differences in their vascular architectures. Here we show that ...