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Sara Fortuna

dblp:342/6714 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2024
—ORCID · unresolved

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
Bioinformatics and computational biology · 100%
Computer architecture, parallel and distributed computing, and storage systems
1 paper
High-performance computing · 100%

Topics — the 2 heaviest of 2, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology
protein engineering
0.812024
Locuaz: an in silico platform for protein binders optimization · Bioinform. 2024
High-performance computing › large-scale simulation
parallel molecular dynamics
0.212024
Locuaz: an in silico platform for protein binders optimization · Bioinform. 2024

Methods — techniques the papers use, named apart from their topics

mutation selection · 1.5molecular dynamics simulation · 1.5scoring functions · 0.8scoring function · 0.8
YearPublicationVenuePosition
2024 Locuaz: an in silico platform for protein binders optimization
abstract
MOTIVATION: Engineering high-affinity binders targeting specific antigenic determinants remains a challenging and often daunting task, requiring extensive experimental screening. Computational methods have the potential to accelerate this process, reducing costs and time, but only if they demonstrate broad applicability and efficiency in exploring mutations, evaluating affinity, and pruning unproductive mutation paths. RESULTS: In response to these challenges, we introduce a new computational platform for optimizing protein binders towards their targets. The platform is organized as a series of modules, performing mutation selection and application, molecular dynamics simulations to sample conformations around interaction poses, and mutation prioritization using suitable scoring functions. Notably, the platform supports parallel exploration of different mutation streams, enabling in silico high-throughput screening on High Performance Computing (HPC) systems. Furthermore, the platform is highly customizable, allowing users to implement their own protocols. AVAILABILITY AND IMPLEMENTATION: The source code is available at https://github.com/pgbarletta/locuaz and documentation is at https://locuaz.readthedocs.io/. The data underlying this article are available at https://github.com/pgbarletta/suppl_info_locuaz.
German P. Barletta, Rika Tandiana, Miguel A. Soler, Sara Fortuna, Walter Rocchia
Bioinform.4