ReviewPhysical chemistry chemical physics : PCCP2022
Enhanced sampling without borders: on global biasing functions and how to reweight them.
Review in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Comparative Analysis of Algorithms for Extracting Frames from Unexplored Regions in Molecular Dynamics Simulations.ACS omega · 2026Article
- The impact of N-glycan conformational entropy on the binding affinity of Fc γ receptor IIIa/CD16a.Structure (London, England : 1993) · 2026Article
- Exploring 2D Graphene-Based Nanomaterials for Biomedical Applications: A Theoretical Modeling Perspective.Small science · 2025Article
- Ab initio deep neural network simulations reveal that carbonic acid dissociation is dominated by minority cis-trans conformers.Science advances · 2025Article
- Advances in methods and concepts provide new insight into antibiotic fluxes across the bacterial membrane.Communications biology · 2024Article
- A general graph neural network based implicit solvation model for organic molecules in water.Chemical science · 2024Article
- Implementation of Girsanov Reweighting in OpenMM and Deeptime.The journal of physical chemistry. B · 2024Article
- The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics.Journal of chemical theory and computation · 2024Article
- Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.Journal of chemical information and modeling · 2023Article
- Modern Alchemical Free Energy Methods for Drug Discovery Explained.ACS physical chemistry Au · 2023Review
- Predicting Biomolecular Binding Kinetics: A Review.Journal of chemical theory and computation · 2023Review
- Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes.Journal of medicinal chemistry · 2023Article
- Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations.Journal of chemical theory and computation · 2022Article
- Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials.Journal of chemical theory and computation · 2022Article
- Challenges and frontiers of computational modelling of biomolecular recognition.QRB discovery · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Molecular dynamics (MD) simulations are a powerful tool to follow the time evolution of biomolecular motions in atomistic resolution. However, the high computational demand of these simulations limits the timescales of motions that can be observed. To resolve this issue, so called enhanced sampling techniques are developed, which extend conventional MD algorithms to speed up the simulation process. Here, we focus on techniques that apply global biasing functions. We provide a broad overview of established enhanced sampling methods and promising new advances. As the ultimate goal is to retrieve unbiased information from biased ensembles, we also discuss benefits and limitations of common reweighting schemes. In addition to concisely summarizing critical assumptions and implications, we highlight the general application opportunities as well as uncertainties of global enhanced sampling.
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Registered trials
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.