Publications associées à Molecular knot

Design of Customized Mouthguards with Superior Protection Using Digital-Based Technologies and Impact Tests

Dominique Pioletti, Naser Nasrollahzadeh Mamaghani, Martin Broome

Background In contact sports, an impact on the jaw can generate destructive stress on the tooth-bone system. Mouthguards can be beneficial in reducing the injury risk by changing the dynamics of the trauma. The material properties of mouthguards and their ...

Springer2024

Enriching the Computational Toolbox for Organocatalysis

Simone Gallarati

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

EPFL2023

Natural Product Synthesis Enabled by Domino Processes Incorporating a 1,2-Rearrangement Step

Qian Wang, Jieping Zhu, Bastien Delayre

The art of natural product total synthesis is closely associated with two major determinants: the development/application of novel chemical reactions and the innovation in strategic use of classic organic reactions. While purposely seeking/applying a new s ...

2021

Molecular engineering of functional materials for optoelectronic applications

Nikita Drigo

Organic functional materials are indispensable components for the last generation of light-energy conversion devices. Photo- and electroactive small organic molecules constitute thin active (emitting, transporting, blocking, injecting etc.) layers of organ ...

EPFL2020

A precise polyrotaxane synthesizer

Bo Song, Cristian Pezzato

Mechanically interlocked molecules are likely candidates for the design and synthesis of artificial molecular machines. Although polyrotaxanes have already found niche applications in exotic materials with specialized mechanical properties, efficient synth ...

American Association for the Advancement of Science2020

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Anne-Clémence Corminboeuf, Kun-Han Lin

We present a fragment-based decomposition analysis tool (FB-ECDA) for the electronic coupling of charge transfer processes. This tool provides insight on the sophisticated relationship between molecular packing, electronic coupling, and the molecular trans ...

AMER CHEMICAL SOC2020

A Molecular Dual Pump

Cristian Pezzato

Artificial molecular machines (AMMs) built from mechanically interlocked molecules (MIMs) can use energy ratchets to control the unidirectional motion of their component parts. These energy ratchets are operated by the alteration of kinetic barriers and th ...

AMER CHEMICAL SOC2019

Scanning Probe Microscopy Characterization of Organic Self-Assembled Monolayers

Evangelia-Nefeli Athanasopoulou

As technology advances, surface coatings become more and more important to assure materials performances. In recent years, molecular coatings have found larger acceptance and uses. Among them, self-assembled monolayers (SAMs) are attractive because they ar ...

EPFL2018

Design, Modeling, and Control Methods for Fluid-Mediated Programmable Self-Assembly of Resource-Constrained Robotic Modules

Bahar Haghighat

The newly emerged and quickly growing science of nanotechnology has been recognized as one of ``the twenty-first century's great leaps forward in scientific knowledge''. Self-assembly provides a powerful enabling technique for nanotechnology by providing a ...

EPFL2018

Structural characterization of framework-gas interactions in the metal-organic framework Co-2(dobdc) by in situ single-crystal X-ray diffraction

Wendy Lee Queen, Miguel Gonzalez

The crystallographic characterization of framework-guest interactions in metal-organic frameworks allows the location of guest binding sites and provides meaningful information on the nature of these interactions, enabling the correlation of structure with ...

2017

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Anne-Clémence Corminboeuf, Pascal Miéville, Riccardo Petraglia, Emilie Baudat, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk, Luca Cervini

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

Membrane invagination induced by Shiga toxin B-subunit: from molecular structure to tube formation

Julian Charles Shillcock

The bacterial Shiga toxin is composed of an enzymatically active A-subunit, and a receptor-binding homopentameric B-subunit (STxB) that mediates intracellular toxin trafficking. Upon STxB-mediated binding to the glycolipid globotriaosylceramide (Gb3) at th ...

Royal Society of Chemistry2016

Light absorption in 1D and 2D nanostructured organic semiconductors

Damien Rolland

Organic photovoltaics will be one of the corner stones in solving the increasing world's energy demand issue. For this reason, a better understanding of the detailed mechanisms involved in energy conversion in the employed nanostructured materials is still ...

EPFL2015

The Caenorhabditis elegans protein SAS-5 forms large oligomeric assemblies critical for centriole formation

Pierre Gönczy, Georgios Hatzopoulos, Nicola Jane Dynes, Sheng Kai Pong

Centrioles are microtubule-based organelles crucial for cell division, sensing and motility. In Caenorhabditis elegans, the onset of centriole formation requires notably the proteins SAS-5 and SAS-6, which have functional equivalents across eukaryotic evol ...

2015

The centriolar protein CPAP G-box: an amyloid fibril in a single domain

Georgios Hatzopoulos

Centrioles are evolutionarily conserved cylindrical cell organelleswith characteristic radial symmetry. Despite their considerable size (400 nm x 200 nm, in humans), genetic studies suggest that relatively few protein components are involved in their assem ...

Portland Press Ltd2015

Evaluation of the in vitro anticancer activity of cyclometalated half-sandwich rhodium and iridium complexes coordinated to naphthaldimine-based poly(propyleneimine) dendritic scaffolds

Paul Joseph Dyson, Catherine Marie Amélie Clavel, Fabio Edafe

The development of cyclometalated rhodium and iridium complexes from first-and second-generation naphthaldimine-based poly(propyleneimine) dendrimer scaffolds of the type, DAB-(NH2)(n) (where n = 4 or 8, DAB = diaminobutane) has been accomplished. Four met ...

Elsevier Science Sa2014

Two-Fold Odd-Even Effect in Self-Assembled Nanowires from Oligopeptide-Polymer-Substituted Perylene Bisimides

Holger Frauenrath, Robin Nigon, Roman Niklaus Marty, Deborah Leite

Organic nanowires are important building blocks for nanoscopic organic electronic devices. In order to ensure efficient charge transport through such nanowires, it is important to understand in detail the molecular parameters that guide self-assembly of pi ...

Amer Chemical Soc2014

Position-Dependent Extension of π-Conjugation in D-π-A Dye Sensitizers and the Impact on the Charge-Transfer Properties

Michael Graetzel, Shaik Mohammed Zakeeruddin, Jacques-Edouard Moser, Jinhyun Kim, Thomas Wesley Holcombe, Mateusz Barnaba Wielopolski, Yuxiang Yu

A series of five organic donor-π-bridge-acceptor (D-π-A) sensitizers is investigated within the context of their photoinduced charge-transfer properties. Thereby, the focus is set on the impact of structural modifications of the molecular architecture on t ...

American Chemical Society2013

Interfacial Self-Assembly as Catalytic Platform for Multielectron Redox Reactions

Astrid Johana Olaya Avendano

In Nature, many vital biological processes take place across the interface formed between two dielectric media. For instance, photosynthesis and aerobic respiration involve a series of redox reactions occurring across energy-transducing membranes, in charg ...

EPFL2013

Quantum transport through single atoms and molecules

Klaus Kern, Yi Zhang, Peter Wahl

Experiments on quantum transport in a low temperature scanning tunneling microscope provide the possibility to study atomic and molecular contacts with well-defined electrode-geometry at least for one of the contacts, the surface. Here, we show for a numbe ...

Wiley-V C H Verlag Gmbh2013