ArticleJournal of chemical theory and computation2022
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 51 papers.
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Who cites it
51 citing papers in PubMed.
- Cross-talk of filter gate and lower helices drives polymodal regulation and disease in TREK channels.Nature communications · 2026Article
- Let's Stalk about Membranes: Committor-Based Enhanced Sampling of Stalk Formation.The journal of physical chemistry letters · 2026Article
- Methods for the establishment of enzymatic mechanisms - from QM to ML.Chemical science · 2026Review
- Convergence is not correctness: context-dependent performance of enhanced-sampling methods across biological complexity.Nature communications · 2026Article
- Efficient QM/MM Modeling of Enzymatic Reactions Combining PathCV with OPES.Journal of chemical theory and computation · 2026Article
- Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow.Nature communications · 2026Article
- Free-Energy Profiles of Confined Reactions: Influence of Confinement Type and Challenges for Metadynamics Methods.ACS physical chemistry Au · 2026Article
- Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing.Journal of chemical theory and computation · 2026Article
- Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations.Communications chemistry · 2026Article
- Controlled Optically Active Hierarchical Nanostructures of Side-Chain Sequence-Regulated Graphene Nanoribbons.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Oseltamivir aziridines are potent influenza neuraminidase inhibitors and imaging agents.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Exploring the Structural Basis of Cryptic Pocket Formation Driven by Extensive Protein Conformational Changes in Drug Targets.Journal of chemical theory and computation · 2026Article
- A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies.The journal of physical chemistry letters · 2026Article
- Making PLUMED Fly: A Tutorial on Optimizing Performance.The journal of physical chemistry. B · 2026Article
- Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations.Journal of chemical theory and computation · 2026Article
- Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials.Journal of chemical theory and computation · 2026Article
- Thermodynamic and Kinetic Analysis of Molecular Conformational Dynamics in a Riemannian Framework.The journal of physical chemistry. A · 2026Article
- The role of fluctuations in the nucleation process.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- The seeds of the future are in the present: A blind exploration of metastable states.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications.Chemical reviews · 2026Review
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Authors and funding
2 authors.
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Abstract
In adaptive-bias enhanced sampling methods, a bias potential is added to the system to drive transitions between metastable states. The bias potential is a function of a few collective variables and is gradually modified according to the underlying free energy surface. We show that when the collective variables are suboptimal, there is an exploration-convergence tradeoff, and one must choose between a quickly converging bias that will lead to fewer transitions or a slower to converge bias that can explore the phase space more efficiently but might require a much longer time to produce an accurate free energy estimate. The recently proposed on-the-fly probability enhanced sampling (OPES) method focuses on fast convergence, but there are cases where fast exploration is preferred instead. For this reason, we introduce a new variant of the OPES method that focuses on quickly escaping metastable states at the expense of convergence speed. We illustrate the benefits of this approach in prototypical systems and show that it outperforms the popular metadynamics method.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.