Evidence map›Paper›PMID 30274188›Full record

ArticleMolecules (Basel, Switzerland)2018

Efficient Computation of Free Energy Surfaces of Diels⁻Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level.

Pengfei Li, Fengjiao Liu, Xiangyu Jia, Yihan Shao, Wenxin Hu, Jun Zheng, Ye Mei

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.

0numbers the graph read from it
0cells of the map it votes in
4citing 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

4 citing papers in PubMed.

  1. Article
  2. Accelerated Computation of Free Energy Profile atJournal of chemical theory and computation · 2021
    Article
  3. Accelerated Computation of Free Energy Profile atJournal of chemical theory and computation · 2020
    Article
  4. Article
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

7 authors.

Pengfei LiState Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China. lipengfei_mail@126.com.ORCID 0000-0001-9355-6371
Fengjiao LiuState Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China. fjliu208@gmail.com.ORCID 0000-0002-2039-4786
Xiangyu JiaState Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China. xj6@nyu.edu.ORCID 0000-0001-6336-6550
Yihan ShaoDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, OK 73019, USA. yihan.shao@ou.edu.ORCID 0000-0001-9337-341X
Wenxin HuThe Computer Center, School of Computer Science and Software Engineering, East China Normal University, Shanghai 200062, China. wxhu@cc.ecnu.edu.cn.
Jun ZhengThe Computer Center, School of Computer Science and Software Engineering, East China Normal University, Shanghai 200062, China. jzheng@cc.ecnu.edu.cn.
Ye MeiState Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China. ymei@phy.ecnu.edu.cn.ORCID 0000-0002-3953-8508

Funding

Department of Energy Office of Science DE-SC0011297National Natural Science Foundation of China 21773066
6 · The paper itself

Abstract

For Diels⁻Alder (DA) reactions in solution, an accurate and converged free energy (FE) surface at ab initio (

Indexed as

Cycloaddition ReactionMolecular Dynamics SimulationKineticsModels, ChemicalMolecular StructureQuantum TheorySolventsThermodynamicsSolventsab initioDiels–Alder reactionfree energy surfacereference-potential methodumbrella sampling

Identifiers

PMID30274188
PMCPMC6222833

What OpenQuestion holds

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Registered trials

None linked

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.