The readiness of water molecules to split into hydrogen + oxygen: a proposed new aspect of water splitting.
Sign Up to like & getrecommendations! Published in 2023 at "Advanced materials"
DOI: 10.1002/adma.202300099
Abstract: The potential of the anode, at which the evolution of oxygen begins, is a key parameter that describes how well water is split in water electrolyzers. Research efforts related to electrocatalytically initiated water splitting that… read more here.
Keywords: readiness water; molecules split; water; water molecules ... See more keywords
Effects of the Protonation State of Titratable Residues and the Presence of Water Molecules on Nocodazole Binding to β‐Tubulin
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201700530
Abstract: Regulation of microtubule assembly by antimitotic agents is a potential therapeutic strategy for the treatment of cancer, parasite infections, and neurodegenerative diseases. One of these agents is nocodazole (NZ), which inhibits microtubule polymerization by binding… read more here.
Keywords: state; water molecules; binding tubulin; protonation ... See more keywords
AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein–Ligand Association
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201700564
Abstract: Unquestionably, water appears to be an active player in the noncovalent protein–ligand binding process, as it can either bridge interactions between protein and ligand or can be replaced by the bound ligand. Accordingly, in the… read more here.
Keywords: water; hydration sites; water molecules; association ... See more keywords
Hydration of copper(II) amino acids complexes
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DOI: 10.1002/jcc.25154
Abstract: Hydration of the copper(II) bis‐complexes with glycine, serine, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper(II) and water molecules in the 1st and 2nd coordination shells, the… read more here.
Keywords: hydration copper; copper; water molecules; copper amino ... See more keywords
In vivo diffusion MRS investigation of non‐water molecules in biological tissues
Sign Up to like & getrecommendations! Published in 2017 at "NMR in Biomedicine"
DOI: 10.1002/nbm.3481
Abstract: Diffusion MRS of non‐water molecules offers great potential in directly revealing various tissue microstructures and physiology at both cellular and subcellular levels. In brain, 1H diffusion MRS has been demonstrated as a new tool for… read more here.
Keywords: non water; diffusion mrs; diffusion; water molecules ... See more keywords
Conserved buried water molecules enable the β‐trefoil architecture
Sign Up to like & getrecommendations! Published in 2020 at "Protein Science"
DOI: 10.1002/pro.3899
Abstract: Available high‐resolution crystal structures for the family of β‐trefoil proteins in the structural databank were queried for buried waters. Such waters were classified as either: (a) unique to a particular domain, family, or superfamily or… read more here.
Keywords: water; conserved buried; water molecules; trefoil ... See more keywords
Calculation of Thermodynamic Properties of Bound Water Molecules.
Sign Up to like & getrecommendations! Published in 2018 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-7756-7_19
Abstract: Water molecules in the binding site of a protein significantly influence protein structure and function, for example, by mediating protein-ligand interactions or in form of desolvation as driving force for ligand binding. The knowledge about… read more here.
Keywords: properties bound; thermodynamic properties; protein; water ... See more keywords
Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2509-z
Abstract: Several vanadium(V) complexes have been investigated as possible antidiabetic and anticancer therapeutic agents. Among these, vanadium(V) complexes linked to tridentate ONO Schiff bases stand out for their potential in the treatment for cancer. However, further… read more here.
Keywords: methodology; water molecules; vanadium complexes; spectroscopic properties ... See more keywords
Influence of explicit water molecules on the charge migration dynamics of peptidomimetics: a DFT study
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02609-9
Abstract: Peptidomimetics are the synthetic analogous of the natural peptides that can act as signal transductors and transfer electrons through intra- and inter-molecular H-bonding interactions. The explicit interaction of the mimetics with aqueous media has been… read more here.
Keywords: solvation; water; water molecules; migration ... See more keywords
Exploring the effect of confinement on water clusters in carbon nanotubes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3299-7
Abstract: AbstractUsing armchair-type single-walled carbon nanotubes (SWCNTs) of different sizes as model compounds for lignite, the effect of water molecule confinement on the water-holding capacity of lignite pores was investigated. Results indicated that the water-holding capacity… read more here.
Keywords: configuration; water; carbon nanotubes; water molecules ... See more keywords
Insight into hydrogen bonds and characterization of interlayer spacing of hydrated graphene oxide
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3679-7
Abstract: AbstractThe number of hydrogen bonds and detailed information on the interlayer spacing of graphene oxide (GO) confined water molecules were calculated through experiments and molecular dynamics simulations. Experiments play a crucial role in the modeling… read more here.
Keywords: hydrogen bonds; water; interlayer spacing; water molecules ... See more keywords