Géométrie moléculaire

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Chimie physique
Géométrie moléculaire

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Publications associées (30)

Systematic analysis of biomolecular binding reactions using microfluidic systems

Amir Shahein

Transcription factor binding to a single binding site on DNA and its functional consequence in a promoter context are beginning to be relatively well understood. However, binding to clusters of sites has yet to be characterized in depth, and the functional ...

EPFL2022

Binding affinity of p-PD-based schiff-bases towards human serum albumin; in-vitro and in-silico assessment

Kurt Schenk

The Schiff-bases [N,N'-Bis(2-hydroxybenzylidene)-benzene-1,4-diamine (L-1), N,N'-Bis(5-bromo-2-hydroxybenzylidene)-benzene-1,4-diamine (L-2), N,N'-Bis(2-hydroxy-3-methoxy-benzylidene)-benzene-1,4-diamine (L-3), and N,N'-Bis(2-hydroxynaphthylidene)-benzene- ...

ELSEVIER2022

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

Pierrick Berruyer, Moreno Lelli, David Benjamin Roger Antoine Gajan, Zhuoran Wang

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

Insights on chemical and physical chloride binding in blended cement pastes

Karen Scrivener, Fabien Jacques Michel Georget, William Wilson, Julien Nicolas Gonthier

This study investigates chloride binding in blended cement pastes exposed to 0.5 M NaCl solutions (with and without pH adjustment) using X-ray diffraction and energy-dispersive X-ray spectroscopy image analysis (edxia). The aim is to better understand the ...

Pergamon-Elsevier Science Ltd2022

Umbrella Meshes: Elastic Mechanisms for Freeform Shape Deployment

Mark Pauly, Florin Isvoranu, Uday Kusupati, Yingying Ren, Tian Chen, Davide Pellis

We present a computational inverse design framework for a new class of volumetric deployable structures that have compact rest states and deploy into bending-active 3D target surfaces. Umbrella meshes consist of elastic beams, rigid plates, and hinge joint ...

2022

A numerical approach to characterize the viscoelastic behaviour of fibre beds and to evaluate the influence of strain deviations on viscoelastic parameter extraction

Véronique Michaud, Vincent Werlen, Christian Rytka

The development of a robust material model able to accurately describe fibre bed compaction at different strain and strain rates is highly desirable because it is essential for the simulation of many composite manufacturing processes. In this study, we inv ...

2021

Structural and analytical identifications of biomolecules by cold ion spectroscopy of non-covalent complexes

Erik Saparbayev

Non-covalent interactions are ubiquitous in nature. The diversity and functionality of these interactions are employed by nature as a universal tool for building the molecular mechanism of life. Although weak, these interactions play a key role in both for ...

EPFL2021

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Frédéric Célerse, Théo Pierre Jaffrelot Inizan

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

AMER CHEMICAL SOC2021

Cys-Cys and Cys-Lys Stapling of Unprotected Peptides Enabled by Hypervalent Iodine Reagents

Jérôme Waser, Christian Heinis, Gontran Sangouard, Elija Grinhagena

Easy access to a wide range of structurally diverse stapled peptides is crucial for the development of inhibitors of protein-protein interactions. Herein, we report bis-functional hypervalent iodine reagents for two-component cysteine-cysteine and cysteine ...

Wiley-VCH Verlag GmbH2021

Methods for the generation of large combinatorial macrocycle libraries

Sevan Mleh Habeshian

Macrocycles are an attractive class of molecules due to their good binding properties and yet rather small size that allows, in many cases, crossing membranes to reach intracellular targets. In comparison to classical small molecule drugs, macrocycles are ...