Jenny Leclaire
09/2012 - B.Sc. Molecular Biology, Johannes Gutenberg University Mainz
03/2015 - M.Sc. Applied Bioinformatics, Johannes Gutenberg University Mainz
03/2016 - present Research associate in computer science Johannes Gutenberg University Mainz
04/2015 - present PhD candidate in computer science Johannes Gutenberg University Mainz
I am interested in structural bioinformatics and development of software for applications in this and related fields.
Session
Protein structure minimization is a crucial step before running molecular pipelines with the aim to arrive at the lowest potential energy conformation. We introduce a mini-batching strategy for ML-based optimization algorithms. Leveraging the unified framework of Optimization.jl, we present a study to systematically assess the performance of different optimization algorithms with our molecular modeling framework BiochemicalAlgorithms.jl. This work provides the framework for identifying optimal algorithms for refinement of protein structures.