Article

Accelerated sampling of protein dynamics using BioEmu augmented molecular simulation

2026-01-07

Abstract excerpt

We introduce a workflow that integrates BioEmu–generated conformational ensemble with physics–based molecular simulations and Markov State Models to sample Boltzmann–weighted conformational populations across biomolecules. Molecular simulations initiated from BioEmu ensemble capture active–to–inactive transitions in CDK2 and BRAF, two members of the serine-threonine kinase family, and elucidate how the disease–cau...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: e26c54b4-6bcd-5dc6-9e3b-ef2c36b5b0fe
DOI: 10.64898/2026.01.07.698041

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Accelerated sampling of protein dynamics using BioEmu augmented molecular simulationDOI 10.64898/2026.01.07.698041Read

Accelerated Sampling of Protein Dynamics Using BioEmu-Augmented Molecular Simulation.Semantic proximity Read

CryoPhold: CryoEM meets AlphaFold and molecular simulation to reveal protein dynamicsSemantic proximity Read

High-throughput prediction of protein conformational distributions with subsampled AlphaFold2.Semantic proximity Read

Generalizable Protein Dynamics in Kinases: Physics is the keySemantic proximity Read

Assessing the Performance of BioEmu in Understanding Protein Dynamics.Semantic proximity Read

Hidden Structural States of Proteins Revealed by Conformer Selection with AlphaFold-NMRSemantic proximity Read

Modeling the effect of pathogenic mutations on the conformational landscape of protein kinases.Semantic proximity Read

Precise Generation of Conformational Ensembles for Intrinsically Disordered Proteins via Fine-tuned Diffusion ModelsSemantic proximity Read

A Maximum-Caliber Approach to Predicting Perturbed Folding Kinetics Due to Mutations.Semantic proximity Read

Precise Generation of Conformational Ensembles for Intrinsically Disordered Proteins via Fine-tuned Diffusion ModelsSemantic proximity Read

Ensembler: Enabling high-throughput molecular simulations at the superfamily scaleSemantic proximity Read

HyRes: Accurate Physics-Based Simulation of Dynamic Protein Structures and Interactions in Complex Environments at ScaleSemantic proximity Read