EDBT 2026 Demo / reviewers in the wild / expert
Lara Callea
dblp:379/7913
· DBLP profile ↗
1ranked-venue papers
0as first author
1since 2021 · last 2025
0000-0003-0071-601XORCID · reported
Domains — the database's venue-derived domains; a paper can count in several
Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021
Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.
| Interdisciplinary, comprehensive, and emerging computing
1 paper |
Computational science and engineering · 100% |
Topics — the 2 heaviest of 2, each with the papers that count most for it
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
molecular dynamics analysis |
0.9 | 1 | 2025 | SOMMD: an R package for the analysis of molecular dynamics simulations using self-organizing map · Bioinform. 2025 |
Computational science and engineering
self-organizing map |
0.9 | 1 | 2025 | SOMMD: an R package for the analysis of molecular dynamics simulations using self-organizing map · Bioinform. 2025 |
Methods — techniques the papers use, named apart from their topics
self-organizing map · 0.9principal component analysis · 0.9
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2025 | SOMMD: an R package for the analysis of molecular dynamics simulations using self-organizing mapabstractMOTIVATION: Molecular dynamics (MD) simulations provide critical insights into biomolecular processes but they generate complex high-dimensional data that are often difficult to interpret directly. Dimensionality reduction methods like principal component analysis, time-lagged independent component analysis, and self-organizing maps (SOMs) have helped in extracting essential information on functional dynamics. However, there is a growing need for a user-friendly and flexible framework for SOM-based analyses of MD simulations. Such a framework should offer adaptable workflows, customizable options, and direct integration with a widely adopted analysis software. RESULTS: We designed and developed SOMMD, an R package to streamline MD analysis workflows. SOMMD facilitates the interpretation of atomistic trajectories through SOMs, providing tools for each stage of the workflow, from importing a wide range of MD trajectories data types to generating enhanced visualizations. The package also includes three example projects that demonstrate how SOM can be applied in real-world scenarios, including cluster analysis, pathways mapping and transition networks reconstruction. AVAILABILITY AND IMPLEMENTATION: SOMMD is available on CRAN (https://CRAN.R-project.org/package=SOMMD) and on GitHub (https://github.com/alepandini/SOMMD). Stefano Motta, Lara Callea, Shaziya Ismail Mulla, Hamid Davoudkhani, Laura Bonati, Alessandro Pandini |
Bioinform. | 2 |