Strategic Insights

Simulation

Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins

Research investigators have developed a comprehensive protocol for analyzing molecular dynamics simulations in terms of energy landscapes, metastable states, and transition pathways. This protocol, based on the distribution of reciprocal interatomic distances (DRID) for dimensionality reduction, followed by clustering and kinetic modeling, provides a robust and interpretable way to extract

Simulation

Breakthrough in Membrane Protein Simulation: MPBuild Pipeline Paves the Way for High-Throughput Drug Discovery

Researchers from the Macau University of Science and Technology have developed a novel pipeline, MPBuild, that facilitates the high-fidelity simulation of membrane proteins, which serve as targets for 50% of FDA-approved drugs. The automated pipeline streamlines the system preparation process, enabling rapid characterization of these proteins via molecular dynamics simulation.