Browsing by Subject "solvent"
Now showing items 1-12 of 12
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A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors
(2007)In this study, we present a new model that has been developed for the prediction of θ, (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization ...
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Computational sidechain placement and protein mutagenesis with implicit solvent models
(2007)Structure prediction and computational protein design should benefit from accurate solvent models. We have applied implicit solvent models to two problems that are central to this area. First, we performed sidechain placement ...
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Article
The degradation of 4,5-dichloro-1,2,3-dithiazolium chloride in wet solvents
(2009)4,5-Dichloro-1,2,3-dithiazolium chloride 1 (Appel salt) reacts in wet DCM, THF or MeCN to give elemental sulfur, dithiazole-5-thione 4, dithiazol-5-one 5 and thiazol-5-one 6. Furthermore the reaction of 2-phenylthiazol-5(4H)-one ...
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Article
Fragment orbital based description of charge transfer in peptides including backbone orbitals
(2014)Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult ...
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Insertion of functional groups into a Nd 3+ metal-organic framework via single-crystal-to-single-crystal coordinating solvent exchange
(2012)Single-crystal-to-single-crystal (SCSC) transformations represent some of the most fascinating phenomena in chemistry. They are not only intriguing from a basic science point of view but also provide a means to modify or ...
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Intermolecular hydrogen bonding in chlorine dioxide photochemistry: A time-resolved resonance Raman study
(2001)The geminate-recombination and vibrational-relaxation dynamics of chlorine dioxide (OClO) dissolved in ethanol and 2,2,2-trifluoroethanol (TFE) are investigated using time-resolved resonance Raman spectroscopy. Stokes ...
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Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model
(2006)In this work, a linear quantitative structure-property relationship (QSPR) model is presented for the prediction of intrinsic viscosity in polymer solutions. The model was produced by using the multiple linear regression ...
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Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects
(2005)We compute the autocorrelation function of the donor-acceptor tunneling matrix element 〈TDA(t)TDA(0)〉 for six Ru-azurin derivatives. Comparison of this decay time to the decay time of the time-dependent Franck-Condon factor ...
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Article
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. ...
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Regeneration of three-way automobile catalysts using biodegradable metal chelating agent-S, S-ethylenediamine disuccinic acid (S, S-EDDS)
(2011)Regeneration of the activity of three-way catalytic converters (TWCs) was tested for the first time using a biodegradable metal chelating agent (S, S-ethylenediamine disuccinic acid (S, S-EDDS). The efficiency of this novel ...
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Article
A residue-pairwise generalized born scheme suitable for protein design calculations
(2005)We describe an efficient generalized Born (GB) approximation for proteins, in which the interaction energy between two amino acids depends on the whole protein structure, but can be accurately computed from residue-pairwise ...
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Article
Self-assembly of an aspartate-rich sequence from the adenovirus fiber shaft: Insights from molecular dynamics simulations and experiments
(2014)The self-assembly of short peptides into fibrous nanostructures (such as fibrils and tubes) has recently become the subject of intense theoretical and experimental scrutiny, as such assemblies are promising candidates for ...