Frauke Gräter

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.

The paper benchmarks four Martini 3 force-field variations for simulating long intrinsically disordered proteins up to 809 amino acids and finds that general rescaling of interaction parameters better reproduces experimental compaction levels.

The paper extends the ColBuilder framework to include non-enzymatic AGE crosslinks in collagen fibril simulations, showing their distinct mechanical effects compared to enzymatic crosslinks.

This study profiles the human phosphoproteome in response to eleven DNA damage agents, identifying core phosphorylation sites and DDR signatures, and links proteasome regulation to the DDR via UBE3A.

KIMMDY emulates biomolecular reactions using kinetic Monte Carlo and graph neural networks, validated against experimental data and applied to various reaction types.

The paper develops a coarse-grained Martini 3 model of chondroitin sulfate A to enable efficient molecular dynamics simulations of its structural and electrostatic properties.

The paper shows IM30 binds membranes via a conserved helical hairpin, initiating assembly into higher-order structures that mediate membrane remodeling, revealing a conserved mechanism across ESCRT-III superfamily members.

ColBuilder generates atomistic models of crosslinked collagen fibrils and validates them through molecular dynamics simulations.

This study uses molecular dynamics simulations to show that O-glycans in lubricin increase its conformational extension, reduce viscosity, but weaken shear thinning at high shear rates.

The paper identifies the intrinsically disordered N-terminus of SUMO1 as an intramolecular inhibitor of SUMO-SIM interactions, revealing a mechanism of disorder-based autoinhibition.

The paper presents a structural and functional analysis of the KMN network, revealing key interfaces and their role in stabilizing microtubule binding and force transmission during chromosome segregation.

The paper uses CRISPR to study the role of VAB-10's plakin domain in mechanotransduction during C. elegans morphogenesis, showing its importance in hemidesmosome function and embryonic elongation.