Andreas Vitalis

8PUBLICATIONS
7CO-AUTHORS
Deep learningProgramming languagesStatistical mechanics in chemistrySequence analysisBiomolecular modelling and design
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Publications (8)

|May 29, 2025
Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasks.

Yang Zhang, Andreas Vitalis

|Mar 06, 2025
Parallelized Tools for the Preparation and Curation of Large Libraries for Virtual Screening.

Andreas Vitalis, David Parker, Fabian Radler

|Feb 20, 2025
A FAIR-Compliant Management Solution for Molecular Simulation Trajectories.

Andreas Vitalis, Steffen Winkler, Yang Zhang

|Jul 05, 2023
Optimized reaction coordinates for analysis of enhanced sampling.

Julian Widmer, Cassiano Langini, Andreas Vitalis

|Sep 09, 2020
Sapphire-Based Clustering.

Francesco Cocina, Andreas Vitalis, Amedeo Caflisch

|Sep 08, 2020
An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules.

Jean-Rémy Marchand, Tim Knehans, Amedeo Caflisch

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Frequent Collaborators

6 joint publications

Amedeo Caflisch

2 joint publications

Yang Zhang

1 joint publications

Jean-Rémy Marchand

1 joint publications

Francesco Cocina