Parameterization and Application of the General Amber Force Field to Model Fluoro Substituted Furanose Moieties and Nucleosides.

Diego E Escalante, Courtney C Aldrich, David M Ferguson

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 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

3 authors.

Diego E EscalanteDepartment of Medicinal Chemistry, University of Minnesota, Minneapolis, MN 55455, USA.ORCID 0000-0002-9680-0373

Courtney C AldrichDepartment of Medicinal Chemistry, University of Minnesota, Minneapolis, MN 55455, USA.

David M FergusonDepartment of Medicinal Chemistry, University of Minnesota, Minneapolis, MN 55455, USA.ORCID 0000-0001-6294-8057

Funding

National Institute of Health AI136445National Institute of Health AI143784

6 · The paper itself

Abstract

Molecular mechanics force field calculations have historically shown significant limitations in modeling the energetic and conformational interconversions of highly substituted furanose rings. This is primarily due to the gauche effect that is not easily captured using pairwise energy potentials. In this study, we present a refinement to the set of torsional parameters in the General Amber Force Field (

Indexed as

Molecular Dynamics SimulationNucleosidesMolecular ConformationThermodynamicsWaterNucleosidesWaterAmberfluorinatedforce fieldfuranosemolecular mechanicsNMRnucleosidesugar pucker

Identifiers

PMID35565967

DOI10.3390/molecules27092616

PMCPMC9101125

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

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.