Evidence map›Paper›PMID 33140163›Full record

ArticleJournal of molecular modeling2020

Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules.

Vladimir S Bystrov, Jose Coutinho, Pavel S Zelenovskiy, Alla S Nuraeva, Svitlana Kopyl, Sergei V Filippov, Olga A Zhulyabina, Vsevolod A Tverdislov

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Article in Journal of molecular modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing papers in PubMed
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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

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3 · Its place in the literature

Who cites it

3 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

8 authors.

Vladimir S BystrovInstitute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290, Pushchino, Moscow region, Russia. vsbys@mail.ru.ORCID https://orcid.org/0000-0003-1487-9469
Jose CoutinhoDepartment of Physics & I3N, University of Aveiro, Campus Santiago, 3810-193, Aveiro, Portugal.
Pavel S ZelenovskiySchool of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, 620000, Russia.
Alla S NuraevaSchool of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, 620000, Russia.
Svitlana KopylDepartment of Physics & CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193, Aveiro, Portugal.
Sergei V FilippovInstitute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290, Pushchino, Moscow region, Russia.
Olga A ZhulyabinaFaculty of Physics, Lomonosov Moscow State University, 119991, Moscow, Russia.
Vsevolod A TverdislovFaculty of Physics, Lomonosov Moscow State University, 119991, Moscow, Russia.

Funding

Российский Фонд Фундаментальных Исследований (РФФИ) No. 19-01-00519-a
6 · The paper itself

Abstract

DFT (VASP) and semi-empirical (HyperChem) calculations for the L- and D-chiral diphenylalanine (L-FF and D-FF) nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. The results obtained show that after optimization, the dipole moment and polarization of both chiral type L-FF and D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as L-FF and D-FF PNT. Ferroelectric properties of tubular water/ice helix-like-cluster obtained after optimization inside L-FF and D-FF PNT and total L-FF and D-FF PNT with embedded water/ice cluster are discussed.

Indexed as

Computer SimulationModels, MolecularDipeptidesHydrophobic and Hydrophilic InteractionsNanotubes, PeptidePhenylalanineThermodynamicsWaterDipeptidesdiphenylalanineNanotubes, PeptidePhenylalanineWaterChiralityDFTDiphenylalanineMolecular modelingPeptide nanotubePolarizationSelf-assemblySemi-empirical methodsWater molecules

Identifiers

PMID33140163

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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.