Article in Nature communications, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
2 · The registry
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
5 · Who and what money
Authors and funding
15 authors.
Christopher KangDepartment of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, USA.
Cheng Giuseppe ChenLaboratoire de Physique et Chimie Théoriques, Unité Mixte de Recherche no 7019, Université de Lorraine, Vandœuvre-lès-Nancy Cedex, France.ORCID 0000-0003-3553-4718
Chenyu TangLaboratoire de Physique et Chimie Théoriques, Unité Mixte de Recherche no 7019, Université de Lorraine, Vandœuvre-lès-Nancy Cedex, France.ORCID 0000-0002-6914-7348
Sergio Contreras ArredondoLaboratoire de Physique et Chimie Théoriques, Unité Mixte de Recherche no 7019, Université de Lorraine, Vandœuvre-lès-Nancy Cedex, France.
Mengchen ZhouResearch Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin, PR China.ORCID 0009-0004-0489-9815
Haohao FuResearch Center for Analytical Sciences, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, College of Chemistry, Nankai University, Tianjin, PR China.ORCID 0000-0003-0908-0046
Lan YangSchool of Physics, Georgia Institute of Technology, Atlanta, GA, USA.ORCID 0000-0002-8664-8929
James C GumbartSchool of Physics, Georgia Institute of Technology, Atlanta, GA, USA.ORCID 0000-0002-1510-7842
Ashkan FakharzadehTheoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL, USA.ORCID 0009-0006-9598-1973
Mahmoud MoradiDepartment of Chemistry and Biochemistry, University of Arkansas, Fayetteville, AR, USA.ORCID 0000-0002-0601-402X
Haochuan ChenTheoretical and Computational Biophysics Group, NIH Resource for Macromolecular Modeling and Visualization, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL, USA.
Rui SunDepartment of Chemistry, The University of Hawai'i at Mānoa, Honolulu, HI, USA.ORCID 0000-0003-0638-1353
Jonathan HarrisDepartment of Biochemistry and Molecular Biology, The University of Chicago, Chicago, IL, USA.
Benoît RouxDepartment of Biochemistry and Molecular Biology, The University of Chicago, Chicago, IL, USA.
Christophe ChipotLaboratoire de Physique et Chimie Théoriques, Unité Mixte de Recherche no 7019, Université de Lorraine, Vandœuvre-lès-Nancy Cedex, France. chipot@uchicago.edu.ORCID 0000-0002-9122-1698
Funding
Resource for Macromolecular Modeling and VisualizationR24GM145965 · NIGMS · UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN · PI Emad Tajkhorshid · 2022 to 2026
$6.2M
Molecular dynamics studies of K+ and Na+ channels and biomembranes based on a polarizable force fieldR35GM152124 · NIGMS · UNIVERSITY OF CHICAGO · PI BENOIT ROUX · 2024 to 2026
$2.2M
Elucidating the mechanisms of protein secretion across the outer membrane by bacterial autotransportersR01GM148586 · NIGMS · GEORGIA INSTITUTE OF TECHNOLOGY · PI James C. Gumbart · 2023 to 2026
$1.8M
Physics-based characterization of functionally relevant protein conformational dynamicsR35GM147423 · NIGMS · UNIVERSITY OF ARKANSAS AT FAYETTEVILLE · PI Mahmoud Moradi · 2022 to 2026
$1.7M
EC | EC Seventh Framework Programm | FP7 Ideas: European Research Council (FP7-IDEAS-ERC - Specific Programme: "Ideas" Implementing the Seventh Framework Programme of the European Community for Research, Technological Development and Demonstration Activities (2007 to 2013)) 101097272NIGMS NIH HHS R01 GM148586NIGMS NIH HHS R24 GM145965NIGMS NIH HHS R35 GM147423NIGMS NIH HHS R35 GM152124
6 · The paper itself
Abstract
Enhanced-sampling molecular dynamics is indispensable for studying biomolecular processes beyond the reach of conventional simulation, yet its reliability in realistic biological settings remains poorly characterized. Here, we compare four widely used approaches-replica-exchange umbrella sampling (REUS), well-tempered metadynamics (WT-MtD), well-tempered metadynamics-extended adaptive-biasing force (WTM-eABF), and on-the-fly probability enhanced sampling (OPES)-across five experimentally grounded processes: ligand binding, conformational change, kinase activation, membrane permeation, and ion conduction. Three findings emerge. Method performance does not transfer across biological contexts; each approach exhibits characteristic failure modes invisible in low-dimensional model systems but consequential in realistic landscapes. Self-consistency metrics, the field's standard convergence diagnostic, are insufficient: simulations can satisfy convergence criteria while yielding quantitatively incorrect free-energy profiles. Cross-method agreement against an independent reference is therefore necessary. These results re-frame method selection as a context-dependent decision and argue that cross-method validation should become a community standard.
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.
Convergence is not correctness: context-dependent performance of enhanced-sampling methods across biological complexity. · full record | OpenQuestion