I. Kurisaki

Non-micelle-like Amyloid Aggregate Stabilizes Amyloid β (1-42) Growth Nuclei Formation

This study uses molecular dynamics simulations to show that non-micelle-like Aβ42 aggregates stabilize growth nuclei formation by thermodynamically binding monomers to the growth edge.

Computational Prediction of Heteromeric Protein Complex Disassembly Order with Hybrid Monte Carlo/Molecular Dynamics Simulation

The paper develops a hybrid Monte Carlo/Molecular Dynamics method to predict disassembly orders of heteromeric protein complexes with high accuracy.

Elucidating Microscopic Events Driven by GTP Hydrolysis Reaction in Ras-GAP System with Semi-reactive Molecular Dynamics Simulation: Alternative Role of Phosphate Binding Loop as Mechanical Energy Storage

The paper uses molecular dynamics simulations to show that GTP hydrolysis in the Ras-GAP system stores mechanical energy in the P-loop through steric interactions, challenging the Coulomb repulsion hypothesis.

Remarked Suppression of Aβ42 Protomer-protomer Dissociation Reaction via Pentamer Dimerization Elucidated by Molecular Dynamics Simulation

This study uses molecular dynamics simulations to show that pentamer dimerization of Aβ42 suppresses protomer dissociation, potentially slowing amyloid fibril growth.

Reaction Pathway Sampling and Free Energy Analyses for Multimeric Protein Complex Disassembly with Employing Hybrid Configuration Bias Monte Carlo/Molecular Dynamics Simulation

The paper develops a hybrid simulation method to study multimeric protein complex disassembly, revealing new dissociation events and key residues for oligomer stability.