Now showing items 1-20 of 707

• #### 2'-$\textit{0}$-Methyl-5-hydroxymethylcytidine: A Second Oxidative Derivative of 5-Methylcytidine in RNA ﻿

(American Chemical Society, 2017-02-08)
5-Hydroxymethylcytidine (hm$^{5}$C) was recently identified as a direct metabolite of m$^{5}$C in RNA. We investigated the stability of hm$^{5}$C in human cells using bio-isotopologues and LC-MS/HRMS. This has led to the ...
• #### 2H and 27Al Solid-State NMR Study of the Local Environments in Aldoped 2-Line Ferrihydrite, Goethite, and Lepidocrocite ﻿

(American Chemical Society, 2015-05-13)
Although substitution of aluminum into iron oxides and oxyhydroxides has been extensively studied, it is difficult to obtain accurate incorporation levels. Assessing the distribution of dopants within these materials has ...
• #### 5-Formylcytosine alters the structure of the DNA double helix ﻿

(NPG, 2014-12-15)
The modified base 5-formylcytosine (5fC) was recently identified in mammalian DNA and might be considered to be the ‘seventh’ base of the genome. This nucleotide has been implicated in active demethylation mediated by the ...
• #### 5-Formylcytosine can be a stable DNA modification in mammals ﻿

(Nature Publishing Group, 2015-06-22)
5-formylcytosine (5fC) is a rare base found in mammalian DNA and thought to be involved in active DNA demethylation. Here, we show that developmental dynamics of 5fC levels in mouse DNA differ from those of 5-hydroxymethylcytosine ...
• #### 5-Hydroxymethylcytosine is a predominantly stable DNA modification ﻿

(Nature Publishing Group, 2014-09-21)
5-Hydroxymethylcytosine (hmC) is an oxidation product of 5-methylcytosine (mC) present in DNA of most mammalian cells. Reduction of hmC levels in DNA is a hallmark of cancers. Elucidating the dynamics of this oxidation ...
• #### A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization ﻿

(2010-06-10)
Abstract Background G protein-coupled receptors (GPCRs) represent a family of well-characterized drug targets with significant therapeutic value. Phylogenetic classifications may help to understand the characteristics of ...
• #### A protein evolution model with independent sites that reproduces site-specific amino acid distributions from the Protein Data Bank ﻿

(2006-05-31)
Abstract Background Since thermodynamic stability is a global property of proteins that has to be conserved during evolution, the selective pressure at a given site of a protein sequence depends on the amino acids present ...
• #### Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine Dimer ﻿

(2016-07-28)
Creating accurate, analytic atom−atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit ...
• #### Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials ﻿

(ACS, 2015-06-23)
[Images - see article] We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural ...
• #### Ab initio structure search and in situ 7Li NMR studies of discharge products in the Li-S battery system ﻿

(American Chemical Society, 2014-11-10)
The high theoretical gravimetric capacity of the Li–S battery system makes it an attractive candidate for nu-merous energy storage applications. In practice, cell performance is plagued by low practical capacity and poor ...
• #### Adsorption of Sodium Hexanoate on α-Alumina ﻿

(Elsevier, 2013-06-27)
Neutron reflection and adsorption isotherm measurements have been used to study the adsorption behaviour of hexanoic acid onto α-alumina surfaces. Importantly, the pH dependence of the behaviour has been characterised with ...
• #### The Adsorption of Synovene on ZDDP Wear Tracks: A Sum Frequency Generation (SFG) Vibrational Spectroscopy Study ﻿

(Springer, 2016)
The adsorption of the lubricant additive Synovene on steel and on ZDDP/steel wear tracks from base oil has been investigated by Sum Frequency Generation (SFG) vibrational spectroscopy, an interface specific technique. SFG ...
• #### Advances in Chemical Protein Modification ﻿

(ACS, 2015-02-20)
Chemical protein modification has emerged as an invaluable tool for the development of modified proteins. The complementary use of both genetic and chemical methods has provided a large toolbox that allows the preparation ...
• #### Aggregation of antibody drug conjugates at room temperature: SAXS and light scattering evidence for colloidal instability of a specific subpopulation ﻿

(American Chemical Society, 2016-04-29)
Coupling an hydrophobic drug onto monoclonal antibodies via Lysine residues is a common route to prepare antibody-drug conjugates (ADC), a promising class of biotherapeutics. But a few chemical modifications on protein ...
• #### Airborne measurements of organic bromine compounds in the Pacific tropical tropopause layer ﻿

Very short-lived brominated substances (VSLBr) are an important source of stratospheric bromine, an effective ozone-destruction catalyst. However, the accurate estimation of the organic and inorganic partitioning of bromine ...
• #### Alpha-2-macroglobulin is acutely sensitive to freezing and lyophilization: Implications for structural and functional studies ﻿

(PLOS, 2015-06-23)
Alpha-2-macroglobulin is an abundant secreted protein that is of particular interest because of its diverse ligand binding profile and multifunctional nature, which includes roles as a protease inhibitor and as a molecular ...
• #### An alternative derivation of ring-polymer molecular dynamics transition-state theory ﻿

(American Institute of Physics, 2016)
In a previous article [J. Chem. Phys. 138, 084108 (2013)], we showed that the transition-state-theory (t → 0_+) limit of ring-polymer molecular dynamics rate-theory (RPMD-TST) is also the t → 0_+ limit of a new type of ...
• #### Amyloid-β and α-Synuclein Decrease the Level of Metal-Catalyzed Reactive Oxygen Species by Radical Scavenging and Redox Silencing ﻿

(American Chemical Society, 2016-03-11)
The formation of reactive oxygen species (ROS) is linked to the pathogenesis of neurodegenerative diseases. Here we have investigated the effect of soluble and aggregated amyloid-β (Aβ) and α-synuclein (αS), associated ...
• #### Analysing Multitarget Activity Landscapes using Protein-Ligand Interaction Fingerprints: Interaction cliffs ﻿

(Journal of Chemical Information and Modeling 2015, 55 (2), pp 251–262 DOI: 10.1021/ci500721x, 2015-01-23)
Activity landscape modelling is mostly a descriptive technique that allows rationalizing continuous and discontinuous SARs, however the interpretation, especially of activity cliffs, is not straightforward. As the nature ...
• #### Analysing Multitarget Activity Landscapes using Protein-Ligand Interaction Fingerprints: Interaction cliffs ﻿

(American Chemical Society, 2015-01-23)
Activity landscape modelling is mostly a descriptive technique that allows rationalising continuous and discontinuous SARs. Nevertheless, the interpretation of some landscape features, especially of activity cliffs, is ...