77 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR8 papers
- Institut PasteurFR8 papers
- CEA Paris-Saclay - Etablissement de SaclayFR2 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR2 papers
- École Nationale Supérieure des Mines de ParisFR2 papers
- Goethe University FrankfurtDE2 papers
- Institute for Research in BiomedicineES2 papers
- Magna Graecia UniversityIT2 papers
- McGill UniversityCA2 papers
- New York UniversityUS2 papers
- Scuola Internazionale Superiore di Studi AvanzatiIT2 papers
- Technical University of MunichDE2 papers
8 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
RNA Dynamics from Experimental and Computational Approaches
Giovanni Bussi, Massimiliano Bonomi, Paraskevi Gkeka +16
Ribonucleic acids (RNA) are unique in that they can store genetic information, replicate and perform catalysis. Importantly, RNA molecules are highly dynamic, and thus determining…
RNAglib: A Python Package for RNA 2.5D Graphs
Vincent Mallet, Carlos Oliver, Jonathan Broadbent +2
RNA 3D architectures are stabilized by sophisticated networks of (non-canonical) base pair interactions, which can be conveniently encoded as multi-relational graphs and efficientl…
Multi-replica biased sampling for photoswitchable pi-conjugated polymers
Mariagrazia Fortino, Concetta Cozza, Massimiliano Bonomi +1
In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which dete…
VeRNAl: Mining RNA Structures for Fuzzy Base Pairing Network Motifs
Carlos Oliver, Vincent Mallet, Pericles Philippopoulos +2
RNA 3D motifs are recurrent substructures, modelled as networks of base pair interactions, which are crucial for understanding structure-function relationships. The task of automat…
Water sub-diffusion in membranes for fuel cells
Quentin Berrod, Samuel Hanot, Armel Guillermo +2
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanc…
Beyond Poisson-Boltzmann: Numerical sampling of charge density fluctuations
Frédéric Poitevin, Marc Delarue, Henri Orland
We present a method aimed at sampling charge density fluctuations in Coulomb systems. The derivation follows from a functional integral representation of the partition function in…
Numerical study of DNA denaturation with self-avoidance: pseudo-critical temperatures and finite size behaviour
Barbara Coluzzi, Edouard Yeramian
We perform an extensive numerical study of the disordered Poland-Scheraga (PS) model for DNA denaturation in which self-avoidance is completely taken into account. In complement to…