Evidence map›Paper›PMID 37638114›Full record

ArticleMolecular physics2023

Visualization of Electron Density Changes Along Chemical Reaction Pathways.

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth M Nicholas, Robert H Cichewicz, Zhibo Yang and 1 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecular physics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing 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.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

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

11 authors.

Chance LanderDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Vardhan SatalkarDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Junjie YangDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Xiaoliang PanDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Zheng PeiDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Aayushi ChatterjiDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Chungen LiuSchool of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210046, China.
Kenneth M NicholasDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Robert H CichewiczDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Zhibo YangDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).
Yihan ShaoDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USAc).

Funding

Multiscale Modeling of Enzymatic Reactions and Firefly BioluminescenceR01GM135392 · NIGMS · UNIVERSITY OF OKLAHOMA · PI SHAO, YIHAN · 2019 to 2022
$1.0M
NIGMS NIH HHS R01 GM135392
6 · The paper itself

Abstract

We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of another stationary structure. Specifically, during a small step along the minimum energy pathway (MEP), the displacement of each grid point is obtained as a linear combination of the motion of all atoms, with the contribution from each atom scaled by the corresponding Hirshfeld weight. For several reactions (identity S

Identifiers

PMID37638114
PMCPMC10448969

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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.