Jules Marien

Deep-learning predictions of biomolecular structures : persistent limitations and new horizons extended by explicit ion addition

This paper evaluates limitations of deep learning in biomolecular structure prediction, highlighting the benefits of explicit ion modeling for improving conformational accuracy.

Simulations of an extended Tau/tubulins interface reveal a complex disorder-disorder interplay mediated by the C-terminal tails

The paper uses molecular dynamics simulations to study the dynamic interactions between Tau protein and tubulin C-terminal tails, revealing sequence-dependent effects and disorder-disorder interplay.

Across (conformational) space and (relaxation) time: using coarse-grain simulations to probe the intra- and interdomain dynamics of the Tau protein

This paper uses coarse-grain simulations to study the conformational dynamics of Tau protein with and without phosphorylations, linking structural features to functional properties.

Sticky salts: overbinding of monovalent cations to phosphorylations in all-atom forcefields

The paper assesses the overbinding of monovalent cations to phosphorylations in forcefields, identifies it as an artifact, and proposes a parameterization strategy to improve accuracy.

Impact of multiple phosphorylations on the tau-R2/tubulin interface

This study uses molecular dynamics simulations to analyze how phosphorylations of tau-R2 affect its binding to tubulin and the stability of the tau-microtubule interface.

Menger_Curvature : a MDAKit implementation to decipher the dynamics, curvatures and flexibilities of polymeric backbones at the residue level

The paper introduces Menger_Curvature, a MDAKit implementation for calculating Menger Curvatures and Local Flexibilities in polymers, showing it is faster than RMSF and effective for analyzing protein dynamics.

Combining experiments and simulations to study the impact of multiple phosphorylations at the AT8 epitope of the Tau protein

This study investigates how AT8 phosphorylation affects Tau protein conformation and dynamics using biophysical experiments and simulations.

nP-collabs: Investigating counterion mediated bridges in the multiply phosphorylated tau-R2 repeat

This paper uses molecular dynamics simulations to study how counterion bridges formed by phosphate groups affect the conformational dynamics of phosphorylated tau-R2 repeat.