Protein conformational changes are the cornerstone of biological function. While conformers captured experimentally represent metastable states, the pathways connecting them have been elusive for ...

Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, ...

Gradient Boosting is an ensemble learning technique that combines the predictions of multiple weak learners (usually decision trees) to create a robust predictive model. It's like building a dream ...

Molecular dynamic (MD) simulations offer a way to study biomolecular interactions and their dynamics at the atomistic level. There are only a few studies of RNA-protein complexes in MD simulations, ...

Collagen is the most abundant structural protein in humans and as such, is often used in biomedical applications for tissue repair and regeneration. Designing de novo collagen to maintain its ...

The Monte Carlo method is one of the first and most widely used algorithms in modern computational physics. In condensed matter physics, the particularly popular flavor of this technique is the ...

The mechanochemical basis of microtubule growth, which is essential for the normal function and division of eukaryotic cells, has remained elusive and controversial, despite extensive work. In ...