Jochen S. Hub

This study compares three lipid force fields for membrane remodeling using molecular dynamics simulations, finding differences in pore formation and stability under enhanced sampling methods.

This paper discovers three new nanomolar inhibitors of LasB by combining generative design, free energy calculations, and experimental validation.

The paper describes the photoactivation mechanism of the B12 photoreceptor CarH using structural and spectroscopic methods, revealing unique intermediates that drive tetramer dissociation.

The paper quantifies how transmembrane domains (TMDs) of fusion proteins promote stalk formation by inducing membrane disorder through high-throughput simulations.

BindFlow is a Python-based tool for absolute binding free energy calculations using FEP or MM(PB/GB)SA, showing performance comparable to gold standards with lower computational cost for some systems.

The paper combines Bayesian optimization with MMGBSA-based binding affinity calculations to improve ligand discovery by enhancing compound ranking and recovery rates.

This study uses SAXS and simulations to show that protein hydration shells shrink with increasing temperature, revealing temperature-sensitive structural changes in the hydration shell.

This study shows tau accelerates tubulin exchange in microtubule lattices by stabilizing longitudinal and destabilizing lateral interactions, challenging its traditional role as a stabilizer.

The paper quantifies how amino acid composition and peptide conformation affect hydration shell structure using molecular dynamics and SAXS simulations, showing distinct differences between globular and intrinsically disordered proteins.

This study uses molecular dynamics simulations to investigate how lipid composition and properties influence membrane stability and pore formation in different biological membranes.

The paper shows how multiple RNA binding domains in Unr mediate poly(A) specificity and interact with poly(A) binding protein during translation regulation.

The paper characterizes the quaternary hunchback mRNA repression complex formed by Brat, Pum, and Nanos, revealing its flexibility and independent binding of RNA components.