Publication

METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations

Publications associées (31)

Prompting Large Language Models to Power Educational Chatbots

Denis Gillet, Sandy Ingram, Juan Carlos Farah, Fanny Kim-Lan Lasne

The recent rise in both popularity and performance of large language models has garnered considerable interest regarding their applicability to education. Technologies like ChatGPT, which can engage in human-like dialog, have already disrupted educational ...

Springer2023

Discriminating physiological from non‐physiological interfaces in structures of protein complexes: A community‐wide study

Anthony Marchand, Bruno Emanuel Ferreira De Sousa Correia, Emmanuel Doram Levy, Xiao Wang

Reliably scoring and ranking candidate models of protein complexes and assigning their oligomeric state from the structure of the crystal lattice represent outstanding challenges. A community-wide effort was launched to tackle these challenges. The latest ...

2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

ms3: A parser for MuseScore files, serving as data factory for annotated music corpora

Martin Alois Rohrmeier, Johannes Hentschel

The Python library ms3 makes scores (symbolic representations of music) operational for computational approaches by representing their contents as sets of tabular files. Music scores represent relations between sounding events by graphical means. The Free ...

2023

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Vassily Hatzimanikatis, Daniel Robert Weilandt, Asli Sahin

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

Nature Portfolio2023

Atomic-level structure determination of amorphous molecular solids by NMR

Manuel Cordova, Arthur César Pinon, David Lyndon Emsley, Pinelopi Moutzouri

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Columnlike free-interface flows: symmetry breaking and linear instability

Shahab Eghbali

This thesis is dedicated to the analysis of a subclass of interfacial flows, columnlike free-interface flows, from two view angles: (i) the symmetry breaking under geometry-induced or external forces, (ii) their stability against infinitesimal disturbances ...

EPFL2023

Sensitivity to user mischaracterizations in electric vehicle charging

Nils Gustav Nilsson

In this paper, we consider electric vehicle charging facilities that offer various levels of service, i.e., charging rates, for varying prices such that rational users choose a level of service that minimizes the total cost to themselves including an oppor ...

ELSEVIER2023

Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond

Christian Brandl, Carolina Baruffi

High radiation damage resistance has become increasingly important for applications of functional materials in harsh environments. The high radiation damage resistance diamond cubic carbon is a unique material which is considered for radiation environments ...

Pergamon-Elsevier Science Ltd2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023