Concept

Molecular graphics

Related publications (30)

AFM-Based Single Molecule Techniques: Unraveling the Amyloid Pathogenic Species

Giovanni Dietler, Francesco Simone Ruggeri, Andrea Cerreta

Background: A wide class of human diseases and neurodegenerative disorders, such as Alzheimer's disease, is due to the failure of a specific peptide or protein to keep its native functional conformational state and to undergo a conformational change into a ...

Bentham Science Publishers2016

Local electronic properties and adsorption conformations of molecular nanostructures at surfaces

Ivan Pentegov

Nanoscale science is an emerging field of our time and opens a broad horizon for applications in almost every area of human activity, from medicine to energy storage. As usual, there are numerous challenges in the way of progress, which slow down the devel ...

EPFL2015

A-D-A-type S,N-heteropentacene-based hole transport materials for dopant-free perovskite solar cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Marius Franckevicius

This work reports the design and synthesis of acceptor-donor-acceptor (A-D-A) type low band gap hole transport materials (HTM) comprising S,N-heteropentacene central units for solid-state perovskite-based solar cells. The optical and electrochemical proper ...

Royal Society of Chemistry2015

Syntheses, characterizations, X-ray crystal structures, and antibacterial activities of Co( II), Ni( II), and Zn( II) complexes of the Schiff base derived from 5-nitro-2hydroxybenzaldehyde and benzylamine

Kurt Schenk

Three new complexes, [(CoL2)-L-II(bzln)(2)] (1), [(NiL2)-L-II(DMF)(2)] (2), and [(ZnL2)-L-II] (3), with the bidentate (NO) Schiff base HL=2-((E)-(benzylimino)methyl)-4-nitrophenol have been synthesized and characterized. [(CoL2)-L-II(bzln)(2)] (1) was init ...

Taylor & Francis Ltd2015

W246(6.48) Opens a Gate for a Continuous Intrinsic Water Pathway during Activation of the Adenosine A(2A) Receptor

Horst Arthur Vogel, Shuguang Yuan

The question how G-protein-coupled receptors transduce an extracellular signal by a sequence of transmembrane conformational transitions into an intracellular response remains to be solved at molecular detail. Herein, we use molecular dynamics simulations ...

Wiley-VCH Verlag GmbH2015

Neutral and cationic osmium(II)-arene metallodendrimers: Synthesis, characterisation and anticancer activity

Paul Joseph Dyson, Fabio Edafe

Two neutral and two cationic half-sandwich Os(II)-arene metallodendrimers, of general formula [DAB-PPI-{(eta(6)-p-cym)Os((C7H5NO)-kappa(2)-N,O)Cl}(n)] and [DAB-PPI-{(eta(6)-p-cym)Os((C6H5N2)-kappa(2)-N,N)Cl}(n)]PF6 (where n = 4 (G1) or 8 (G2)) have be ...

Elsevier Science Sa2014

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

Anne-Clémence Corminboeuf, Piotr De Silva

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...

Amer Chemical Soc2014

Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells

Shaik Mohammed Zakeeruddin, Robin Humphry-Baker, Xiong Li

We have measured the binding coefficients of iodine to three dyes used in Dye Sensitised Solar Cells (DSSCs). Binding coefficients are quantified via the effect of iodine binding on the UV-vis spectrum of the dye. From iodine titration curves of dye sensit ...

Royal Society of Chemistry2012

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules are possible in total and what is their structure? This question is of pressing interest in: medicinal. chemistry to help solve the problems of drug potency ...

American Chemical Society2012

Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, Fabien Devynck

We investigate carbon single-atom and pair defects at the SiC/SiO2 interface as candidate defects for the density of defect states in the SiC band gap. In order to accurately describe the electronic defect levels with respect to the SiC band edges, we use ...

2011