ArticleChemical science2019
Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices.
Article in Chemical science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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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.
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Who cites it
11 citing papers in PubMed.
- Post-transition State Bifurcations in Reactions That Form Pimarenyl Cation Diastereomers─Implications for Terpene Biosynthesis.Journal of the American Chemical Society · 2025Article
- Coupling causality and interpretable machine learning to reveal the reaction coordinate of C-N coupling with a supramolecular Cu-calix[8]arene catalyst.Digital discovery · 2025Article
- Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.Chemical science · 2025Review
- Machine Learning-Enhanced Structure-Based Gaussian Expansion for Efficient Wavepacket Calculations.The journal of physical chemistry letters · 2025Article
- Interplay between Energy and Entropy Mediates Ambimodal Selectivity of Cycloadditions.Journal of chemical theory and computation · 2024Article
- Going Beyond Woodward and Hoffmann's Electrocyclizations and Cycloadditions: Sigmatropic Rearrangements.Chemical record (New York, N.Y.) · 2024Review
- A 21st Century View of Allowed and Forbidden Electrocyclic Reactions.The Journal of organic chemistry · 2024Article
- Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case.Molecules (Basel, Switzerland) · 2023Article
- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space.Topics in current chemistry (Cham) · 2022Review
- Uncovering an oxide ion substitution for the OHChemical science · 2021Article
- Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking.PloS one · 2020Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Most chemical transformations (reactions or conformational changes) that are of interest to researchers have many degrees of freedom, usually too many to visualize without reducing the dimensionality of the system to include only the most important atomic motions. In this article, we describe a method of using Principal Component Analysis (PCA) for analyzing a series of molecular geometries (
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.