Browsing by Subject "Hydrogen bonds"
Now showing items 1-8 of 8
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Article
A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions
(1996)Current strategies for analyzing donor-acceptor interactions involve mapping the dominant coupling pathways or families of pathways, followed by a numerical estimate of the interaction mediated by the paths. This strategy ...
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Article
New Zn 2+ metal organic frameworks with unique network topologies from the combination of trimesic acid and amino-alcohols
(2012)A series of new Zn 2+-trimesate (btc 3-) metal organic frameworks (MOFs) has been isolated in the presence of various amino-alcohols under solvothermal conditions. Thus, the reaction of ZnCl 2 with trimesic acid (H 3btc) ...
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Article
Recognition and discrimination of gases by the oxygen-sensing signal transducer protein HemAT as revealed by FTIR spectroscopy
(2006)The determination of ligand binding properties is a key step in our understanding of gas sensing and discrimination by gas sensory proteins. HemAT is a newly discovered signal transducer heme protein that recognizes O 2 ...
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Article
Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes
(2008)In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our ...
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Article
Specific interactions of sodium salts with alanine dipeptide and tetrapeptide in water: Insights from molecular dynamics
(2011)We examine computationally the dipeptide and tetrapeptide of alanine in pure water and solutions of sodium chloride (NaCl) and iodide (NaI), with salt concentrations up to 3 M. Enhanced sampling of the configuration space ...
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Article
Specific interactions of sodium salts with alanine dipeptide and tetrapeptide in water: Insights from molecular dynamicsAAA
(2011)We examine computationally the dipeptide and tetrapeptide of alanine in pure water and solutions of sodium chloride (NaCl) and iodide (NaI), with salt concentrations up to 3 M. Enhanced sampling of the configuration space ...
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Article
The first polyoxomolybdenum carbonate compound: Synthesis and crystal structure of (NH4)5[(Mo2vO4) 3(μ6-CO3)(μ-CO3) 3(μ-OH)3]· 0.5CH3OH 1
(2001)The first polyoxomolybdenum carbonate has been synthesized and its single crystal structure as well as its IR, UV-vis and 13C NMR spectra have been determined.
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Article
Wetting of doped carbon nanotubes by water droplets
(2005)We study the wetting of doped single- and multi-walled carbon nanotubes by water droplets using molecular dynamics simulations. Chemisorbed hydrogen is considered as a model of surface impurities. We study systems with ...