Concept

Modèle moléculaire

Publications associées (32)

Salt enhances the thermostability of enteroviruses by stabilizing capsid protein interfaces

Tamar Kohn, Matteo Dal Peraro, Simon Meister, Alessio Prunotto

Enteroviruses are common agents of infectious disease that are spread by the fecal-oral route. They are readily inactivated by mild heat, which causes the viral capsid to disintegrate or undergo conformational change. While beneficial for the thermal treat ...

2020

Correlation between Optical Activity and the Helical Molecular Orbitals of Allene and Cumulenes

Marc Hamilton Folkmann Garner

Helical frontier molecular orbitals (MOs) appear in disubstituted allenes and even-n cumulenes. Chiral molecules are optically active, but while these molecules are single-handed chiral, p-orbitals of both helicities are present. Here we computationally ex ...

AMER CHEMICAL SOC2020

Microscopic Detection Analysis of Single Molecules in MoS2 Membrane Nanopores

Aleksandra Radenovic, Michael Graf

A systematic microscopic analysis of the various resistive effects involved in the electronic detection of single biomolecules in a nanopore of a MoS2 nanoribbon is presented. The variations of the transverse electronic current along the two-dimensional (2 ...

2020

Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers

Luciano Andres Abriata

For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...

2020

Characterization of Protein-Membrane Interfaces through a Synergistic Computational-Experimental Approach

Alessio Prunotto

The characterization of biological interfaces is widely recognized as one of the main challenges for modern biology. In particular, biological membranes are nowadays known to be an active environment that allows membrane proteins to perform their work and ...

EPFL2020

Spectro-electrochemical toolbox for monitoring and controlling quinone-mediated redox-driven molecular gripping

Jovana Milic, Thomas Schneeberger

The control of molecular systems by electrical charge or light is a prerequisite for their application in nanoelectronics. Such potential has been uniquely exploited in quinone-based resorcin[4]arene cavitands that can act as molecular grippers, reversibly ...

2019

Synergy of classical and quantum computational methods to investigate the properties of microporous materials

Daniele Ongari

The aim of this thesis is to explore the power and the limits of classical and quantum molecular modelling, for the investigation of the adsorption properties of microporous crystalline materials. The materials analyzed are metal organic frameworks (MOFs) ...

EPFL2019

The Quest for Molecular Grippers: Photo-Electric Control of Molecular Gripping Machinery

Jovana Milic

The quest for nanoscale molecular machines has inspired the search for their close relatives, molecular grippers. This path was paved by the development of resorcin[4]arene cavitands and their quinone-based redox-active congeners. In this Concept article, ...

2019

Unsupervised machine learning in atomistic simulations, between predictions and understanding

Michele Ceriotti

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the final quantity of i ...

2019

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Francesco Stellacci, Michele Ceriotti, Sylvie Roke, Quy Ong Khac, Halil Ibrahim Okur, David Mark Wilkins, Zhi Luo, Anna Murello, Filip Kovacik

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

PNAS2019

Graph Chatbot

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Connectez-vous pour utiliser Chat avec Graph Search