Exploració per autor "McLain, Sylvia E."
Ara es mostren els items 1-10 de 10
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Amphipathic solvation of indole: implications for the role of tryptophan in membrane proteins
(2015-05-14)
Article
Accés obertThe microscopic structure of the tryptophan side chain, indole, in an amphiphilic environment has been investigated using a combination of neutron diffraction measurements and simulations in solution. The results show that ... -
Atomic scale insights into urea–peptide interactions in solution
(2016-02-07)
Article
Accés obertThe mechanism by which proteins are denatured by urea is still not well understood, especially on the atomic scale where these interactions occur in vivo. In this study, the structure of the peptide GPG has been investigated ... -
On the atomic structure of cocaine in solution
(2016)
Article
Accés obertCocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in ... -
On the microscopic origin of the cryoprotective effect in lysine solutions
(2020-04-07)
Article
Accés obertThe amino acid lysine has been shown to prevent water crystallization at low temperatures in saturated aqueous solutions [S. Cerveny and J. Swenson, Phys. Chem. Chem. Phys., 2014, 16, 22382–22390]. Here, we investigate two ... -
On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility
(2016-09-07)
Article
Accés obertAlthough they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ... -
On the structure of prilocaine in aqueous and amphiphilic solutions
(2017-05-28)
Article
Accés obertThe solvation of prilocaine has been investigated in pure water and in an amphiphilic methanol/water solution using a combination of neutron diffraction with isotopic substitution augmented by Empirical Potential Structure ... -
On the structure of water and chloride ion interactions with a peptide backbone in solution
(2013-12-28)
Article
Accés restringit per política de l'editorialThe arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) ... -
Reply to the 'Comment on ''On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility''
(Royal Society of Chemistry (RSC), 2018-09-13)
Article
Accés obertIn his comment on a recent publication by us, G. Graziano claims that solubility differences of indole in methanol and water can be rationalized by the reversible work needed to create a cavity in the solvent of the size ... -
Short-range interactions of concentrated proline in aqueous solution
(2014-12-11)
Article
Accés restringit per política de l'editorialMolecular interactions for proline in a highly concentrated aqueous solution (up to 1:5 proline:water molecular ratio) have been investigated using a variety of experimental and computational techniques. Rather than the ... -
Tuning molecular dynamics by hydration and confinement: Antiplasticizing effect of water in hydrated prilocaine nanoclusters
(Royal Society of Chemistry (RSC), 2019-01-01)
Article
Accés obertIn glass-forming substances, the addition of water tends to produce the effect of lowering the glass transition temperature, Tg. In a previous work by some of us (Ruiz et al., Sci. Rep., 2017, 7, 7470) we reported on a ...
