Evidence map›Paper›PMID 35819650›Full record

ArticleJournal of computer-aided molecular design2022

On the force field optimisation of

Qiyang Wu, Tianyang Huang, Songyan Xia, Frank Otto, Tzong-Yi Lee, Hsien-Da Huang, Ying-Chih Chiang

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of computer-aided molecular design, 2022. 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

7 authors.

Qiyang Wu *Kobilka Institute of Innovative Drug Discovery, School of Medicine, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China.
Tianyang Huang *Kobilka Institute of Innovative Drug Discovery, School of Medicine, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China.
Songyan Xia *Kobilka Institute of Innovative Drug Discovery, School of Medicine, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China.
Frank OttoDepartment of Chemistry, University College London, London, WC1H 0AJ, UK.
Tzong-Yi LeeWarshel Institute for Computational Biology, School of Medicine, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China.
Hsien-Da HuangWarshel Institute for Computational Biology, School of Medicine, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China.
Ying-Chih ChiangKobilka Institute of Innovative Drug Discovery, School of Medicine, The Chinese University of Hong Kong (Shenzhen), Shenzhen, 518172, China. chiangyc@cuhk.edu.cn.

Funding

Royal Society AL/201047Shenzhen Research and Development Program JCYJ20180508163206306
6 · The paper itself

Abstract

When employing molecular dynamics (MD) simulations for computer-aided drug design, the quality of the used force fields is highly important. Here we present reparametrisations of the force fields for the core molecules from 9 different

Indexed as

LactamsMolecular Dynamics SimulationDrug DesignLactamsCGenFFDihedral phase shifts predictionffTKLigand force field parametrisation

Identifiers

PMID35819650
PMCPMC9399072

What OpenQuestion holds

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Registered trials

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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.