ArticleJournal of chemical information and modeling2026
NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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.
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.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Quantifying the strength of small-molecule binding to proteins is essential for understanding biological functions and for advancing drug discovery. Computational free-energy methods can predict binding affinities, but membrane proteins remain challenging because of thermodynamic effects of the lipid bilayer. Alchemical free-energy calculations provide state-of-the-art accuracy, and recent nonequilibrium approaches offer improved efficiency and parallelization. However, no existing framework automates these nonequilibrium methods for membrane proteins or enables decomposition of binding free energy into membrane-partitioning and protein-specific components. Nonequilibrium membrane alchemical transformations (NEMAT) is an open-source framework that performs automated nonequilibrium alchemical transformations in water, membranes, and membrane-embedded protein environments. We show that NEMAT reproduces experimental binding energy trends for P2Y
Indexed as
Identifiers
What OpenQuestion holds
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.