M. Karttunen

This study identifies catechins binding pockets in monomeric Aβ42 using ensemble docking and MD simulations, showing hydrophobic and hydrogen bonding interactions and potential as inhibitors against amyloid aggregation.

The paper uses machine learning to analyze MD simulations of DPPC bilayers and identifies four distinct lipid populations in the ripple phase.

This study uses computational methods to model the full-length disordered protein MeCP2, identifying two main conformations and validating the model against experimental data.

This study compares two similar TIM proteins, TcTIM and TbTIM, using MD simulations to identify biophysical differences linked to specific interactions.

This study investigates the structural properties of DHI eumelanin aggregates in aqueous solutions using molecular dynamics and DFT calculations, revealing non-covalent stacking and curved nanoscale domains.

The paper uses simulations to show xenon sequesters cholesterol from lipid rafts, destabilizing them and potentially explaining xenon's anesthetic effect.

This study uses molecular dynamics simulations to show PHMB does not form pores in bacterial membranes but instead binds to DNA, potentially blocking replication or activating repair.

This study uses CG-MD simulations to show that lipid saturation level determines fullerene aggregation and structure formation in lipid bilayers.

This study provides experimental and computational evidence that UCP2 self-assembles into stable tetramers in lipid bilayers, which are functional for proton transport and may regulate ATP synthesis.

This study uses molecular dynamics simulations to analyze phospholipid-cellulose interactions, showing strong hydrogen bonding and structural perturbations in lipid bilayers.

This study uses molecular dynamics simulations to show that alpha-tocopherol flip-flop rates increase in oxidized lipid bilayers, reducing free energy barriers and enhancing membrane protection against oxidation.

This study uses a synthetic antibody to determine the structure and mechanism of an ABC exporter's extracellular gate, showing its role in ATPase activity and transport.