Lars V. Schäfer

This study investigates how substituting the azadithiolate ligand in ToHydA affects O2-stability by preventing the formation of specific states and altering structural dynamics.

This paper introduces light Martini water, a modified water model that accelerates sampling in coarse-grained MD simulations without compromising accuracy.

This study captures transient states of the ABC transporter TM287/288 using time-resolved small-angle X-ray scattering and reveals a transient occluded state in its ATP-driven conformational cycle.

This study uses molecular simulations and mutagenesis to investigate the role of an additional cysteine in enhancing H2 production activity of ToHydA without affecting O2 stability.

This study uses a refined coarse-grained model to predict the viscosity of high-concentration antibody solutions, showing improved accuracy over existing models.

This paper develops a method using AutoEncoders to compress Molecular Dynamics trajectories, achieving 98% space reduction while maintaining accurate reconstruction of atom coordinates.

This paper develops a method to estimate rotational diffusion tensors of proteins from MD simulations and validates it using BD simulations, finding ubiquitin exhibits nearly semi-isotropic diffusion.

This study identifies ToHydA, an O2-stable [FeFe]-hydrogenase from Thermosediminibacter oceani, and reveals structural features that protect the H-cluster from O2-induced degradation.

This study improves the Martini 3 force field to accurately model protein-excipient interactions in mAb formulations using arginine and glutamate as excipients.

This study combines molecular dynamics simulations and EPR spectroscopy to measure rotational diffusion changes in γD-crystallin during liquid-liquid phase separation.

This study uses MD simulations to show that self-crowding in FUS LCD condensates slows large-amplitude motions more than small-scale motions.

This study uses molecular dynamics simulations to show how lipid environment and ATP affect the conformational dynamics and substrate cavity accessibility of P-gp conformers.

This study identifies the membrane-targeting sequence of bactofilin BacA and reveals its molecular mechanism, conservation across bacterial species, and functional interplay with polymerization and client protein recruitment.

The paper investigates how a designer DNA reader selectively recognizes oxidized CpG duplex marks through conformational plasticity, revealing insights into DNA-protein interactions.