Molecular Mechanics Parameterization of Anesthetic Molecules.

Thomas T Joseph, Jérôme Hénin

Abstract read

In one paragraph

Article in Methods in enzymology, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing 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

1 citing paper in PubMed.

Ketamine Metabolite (2ACS chemical neuroscience · 2021
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

2 authors.

Thomas T JosephPerelman School of Medicine, University of Pennsylvania, Philadelphia, PA, United States. Electronic address: thomas.joseph@uphs.upenn.edu.

Jérôme HéninLaboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, CNRS, Paris, France.

Funding

Physician Postdoctoral Research Training in Perioperative Medicine (PPRTPM)T32GM112596 · NIGMS · UNIVERSITY OF PENNSYLVANIA · PI Roderic G Eckenhoff, Max Kelz · 2015 to 2026

$3.4M

NIGMS NIH HHS T32 GM112596

6 · The paper itself

Abstract

Anesthetic drug molecules are being increasingly studied through the use of computational methods such as molecular dynamics (MD). Molecular mechanics force fields require the investigator to supply parameters for the force field equation, which are not available for novel molecules. Careful selection of these parameters is critical for simulations to produce meaningful results. Therefore, this chapter presents a state-of-the-art method for determining these parameters by comparison to quantum mechanics calculations and experimental quantities. Ketamine is used as an example to demonstrate the process.

Indexed as

Molecular ConformationMolecular Dynamics SimulationAlgorithmsAnestheticsKetamineMolecular StructureQuantum TheorySoftwareStatic ElectricityStereoisomerismAnestheticsKetamineAnesthetic moleculesForce fieldMolecular dynamicsMolecular mechanicsParameterization

Identifiers

PMID29588041

DOI10.1016/bs.mie.2018.01.003

PMCPMC6250059

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.