Molecular dynamics (MD) enables the study of physical systems with excellent
spatiotemporal resolution but suffers from severe timescale limitations. To address this …

Allosteric mechanisms are commonly employed regulatory tools used by proteins to
orchestrate complex biochemical processes and control communications in cells. The …

In recent years, predictive machine learning models have gained prominence across
various scientific domains. However, their black-box nature necessitates establishing trust in …

Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …

Kinases compose one of the largest fractions of the human proteome, and their misfunction
is implicated in many diseases, in particular, cancers. The ubiquitousness and structural …

Enhanced sampling simulations make the computational study of rare events feasible. A
large family of such methods crucially depends on the definition of some collective variables …

Molecular simulations are commonly used to understand the mechanism of membrane
permeation of small molecules, particularly for biomedical and pharmaceutical applications …

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have
advanced substantially over the past two decades, thanks to continuous computer hardware …

Lack of rigorous reproducibility and validation are significant hurdles for scientific
development across many fields. Materials science, in particular, encompasses a variety of …

In this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic
positions in two different states of a biomolecule produces a good reaction coordinate …