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Publications associées (20)

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Melville2023

Alchemical analysis of FDA approved drugs

Philippe Schwaller, Daniel Probst, Jean-Louis Reymond, Markus Orsi

Chemical space maps help visualize similarities within molecular sets. However, there are many different molecular similarity measures resulting in a confusing number of possible comparisons. To overcome this limitation, we exploit the fact that tools desi ...

2023

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Michele Ceriotti, Gareth Aneurin Tribello, Federico Giberti

Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...

AMER CHEMICAL SOC2021

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

2020

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Murat Kiliç

The redox potential of molecular species is largely modulated by its molecular environment so that a change of the environment will lead to a different redox potential. However, a detailed molecular picture of reorganization of the environment upon reducti ...

AMER CHEMICAL SOC2019

Entropy as a tool for crystal discovery

Pablo Miguel Piaggi

The computational prediction of crystal structures has emerged as an useful alternative to expensive and often cumbersome experiments. We propose an approach to the prediction of crystal structures and polymorphism based on reproducing the crystallization ...

EPFL2019

Predicting polymorphism in molecular crystals using orientational entropy

Pablo Miguel Piaggi, Michele Parrinello

We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This id ...

2018

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

Activated Dissociation of HCl on Au(111)

We report zero-coverage reaction probabilities (S-0) for HCl dissociative adsorption on Au(111) obtained by the seeded molecular beam hot-nozzle method. For measurements at normal incidence with mean translational energies ranging from 0.94 to 2.56 eV (noz ...

Amer Chemical Soc2016

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