Publications associées à Molecular recognition

The fundamental relation between electrohelicity and molecular optical activity

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Coupled Rotary and Oscillatory Motion in a Second-Generation Molecular Motor Pd Complex

Lukas Pfeifer

Molecular machines offer many opportunities for the development of responsive materials and introduce autono-mous motion in molecular systems. While basic molecular switches and motors carry out one type of motion upon being exposed to an external stimulus ...

AMER CHEMICAL SOC2023

De novo design of protein interactions with learned surface fingerprints

Didier Trono, Henning Paul-Julius Stahlberg, Beat Fierz, Priscilla Turelli, Bruno Emanuel Ferreira De Sousa Correia, Elisa Oricchio, Sandrine Madeleine Suzanne Georgeon, Dongchun Ni, Andreas Scheck, Michael Bronstein, Charlène Mireille Raymonde Raclot, Anthony Marchand, Alexandra Teslenko, Casper Alexander Goverde, Aaron Simone Petruzzella, Stephen Michael Buckley, Martin Pacesa, Pablo Gainza Cirauqui, Stéphane Rosset, Zander Harteveld, Sarah Wehrle, Freyr Sverrisson, Alexandra Krina Van Hall-Beauvais, Jane Marsden

Physical interactions between proteins are essential for most biological processes governing life. However, the molecular determinants of such interactions have been challenging to understand, even as genomic, proteomic and structural data increase. This k ...

2023

In vitro and in vivo NIR fluorescence lifetime imaging with a time-gated SPAD camera

Edoardo Charbon, Claudio Bruschini, Arin Can Ülkü

Near-infrared (NIR) fluorescence lifetime imaging (FLI) provides a unique contrast mechanism to monitor biological parameters and molecular events in vivo. Single-photon avalanche diode (SPAD) cameras have been recently demonstrated in FLI microscopy (FLIM ...

Optica Publishing Group2022

Probing Surfactant Bilayer Interactions by Tracking Optically Trapped Single Nanoparticles

Olivier Martin, Jeonghyeon Kim

Single-particle tracking and optical tweezers are powerful techniques for studying diverse processes at the microscopic scale. The stochastic behavior of a microscopic particle contains information about its interaction with surrounding molecules, and an o ...

WILEY2022

Chemical sensing with Au and Ag nanoparticles

Francesco Stellacci, Quy Ong Khac, Marta Diez Castellnou

Noble metal nanoparticles (NPs) are ideal scaffolds for the fabrication of sensing devices because of their high surface-to-volume ratio combined with their unique optical and electrical properties which are extremely sensitive to changes in the environmen ...

Royal Society of Chemistry2021

Visualizing intracellular nanostructures of living cells by nanoendoscopy-AFM

Marcos Penedo Garcia

Atomic force microscopy (AFM) is the only technique that allows label-free imaging of nanoscale biomolecular dynamics, playing a crucial role in solving biological questions that cannot be addressed by other major bioimaging tools (fluorescence or electron ...

AMER ASSOC ADVANCEMENT SCIENCE2021

Covalent and Noncovalent Conjugation of Degradable Polymer Nanoparticles to T Lymphocytes

Harm-Anton Klok, Tanja Thomsen

Cells are attractive as carriers that can help to enhance control over the biodistribution of polymer nanomedicines. One strategy to use cells as carriers is based on the cell surface immobilization of the nanoparticle cargo. While a range of strategies ca ...

American Chemical Society2021

Luminescent, porous, metal-organic crystals: Design, synthesis, and applications

Fatmah Ebrahim

The work presented in this thesis is focused on the design and discovery of new luminescent, porous, crystalline materials for targeted applications. In particular, we focus on luminescent Metal-Organic Frameworks (MOFs) and Organic Molecules of Intrinsic ...

EPFL2020

Inhibition of Thiol‐Mediated Uptake with Irreversible Covalent Inhibitors

Jérôme Waser, Stefan Matile, Eliott Hugo Joran Le Du, Elija Grinhagena, Abhaya Kumar Mishra

Thiol-mediated uptake is emerging as method of choice to penetrate cells. This study focuses on irreversible covalent inhibitors of thiol-mediated uptake. High-content high-throughput screening of the so far largest collection of hypervalent iodine reagent ...

Wiley-VHCA AG2021

Charge transfer across C-H center dot center dot center dot O hydrogen bonds stabilizes oil droplets in water

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik, Benjamin Rehl

The hydrophobic-water interface plays a key role in biological interactions. However, both the hydrophobic-water interfacial molecular structure and the origin of the negative zeta potential of hydrophobic droplets in water are heavily contested. We report ...

American Association for the Advancement of Science2021

Ultrafast Photon-Induced Tunneling Microscopy

Klaus Kern, Yang Luo

Unification of the techniques of ultrafast science and scanning tunneling microscopy (STM) has the potential of tracking electronic motion in molecules simultaneously in real space and real time. Laser pulses can couple to an STM junction either in the wea ...

AMER CHEMICAL SOC2021

Real-space subfemtosecond imaging of quantum electronic coherences in molecules

Klaus Kern

Tracking electron motion in molecules is the key to understanding and controlling chemical transformations. Contemporary techniques in attosecond science are able to generate and trace the consequences of this motion in real time, but not in real space. Sc ...

Nature Publishing Group2022

Bottom-up de novo design of functional proteins with complex structural features

Luciano Andres Abriata, Bruno Emanuel Ferreira De Sousa Correia, Sandrine Madeleine Suzanne Georgeon, Leo Scheller, Jaume Bonet Martinez, Fabian Sesterhenn, Stéphane Rosset, Che Yang, Eva Anna van Aalen

De novo protein design has enabled the creation of new protein structures. However, the design of functional proteins has proved challenging, in part due to the difficulty of transplanting structurally complex functional sites to available protein structur ...

2021

Operando diffuse reflectance infrared detection of cyanide intermediate species during the reaction of formaldehyde with ammonia over V2O(5)/ WO3-TiO2

Oliver Kröcher, Davide Ferri, Rob Jeremiah G. Nuguid

Hydrogen cyanide (HCN) is a highly poisonous gas that can form through the reaction between formaldehyde and ammonia (NH3) in the exhaust. While this detrimental side reaction has been the subject of recent catalytic studies under selective catalytic reduc ...

ELSEVIER2021

Stabilization strategies in biomass depolymerization using chemical functionalization

Jeremy Luterbacher, Ydna Marie Questell-Santiago

A central feature of most lignocellulosic-biomass-valorization strategies is the depolymerization of all its three major constituents: cellulose and hemicellulose to simple sugars, and lignin to phenolic monomers. However, reactive intermediates, generally ...

2020

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Michele Ceriotti, Piero Gasparotto

A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting ...

AMER CHEMICAL SOC2020

Structural and Photophysical Templating of Conjugated Polyelectrolytes with Single-Stranded DNA

Ursula Röthlisberger, Polydefkis Diamantis, Natalie Renuka Banerji

A promising approach to influence and control the photophysical properties of conjugated polymers is directing their molecular conformation by templating. We explore here the templating effect of single-stranded DNA oligomers (ssDNAs) on cationic polythiop ...

AMER CHEMICAL SOC2020

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Michele Ceriotti, Anne-Clémence Corminboeuf, Kevin Rossi, Veronika Juraskova

We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...

AMER CHEMICAL SOC2020