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Theoretical and Computational Chemistry

Working Paper

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Hemanth Haridas

Version 1 posted 24 March 2021

281

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Organic Chemistry

Working Paper

Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

Claudio Perego, Luca Pesce, Riccardo Capelli, Subi J. George, Giovanni M. Pavan

Version 1 posted 28 July 2020

450

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Biological and Medicinal Chemistry

Working Paper

Towards Understanding the Phenytoin-like Antiepileptic Effect of Cannabidiol and Related Phytocannabinoid Metabolites: Insights from Molecular Modeling

Istvan Ujvary, Antal Lopata

Version 2 posted 02 January 2019

1,300

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Chemical Education

Working Paper

Molecular Modeling as the Spark for Active Learning Approaches for Interdisciplinary Biology Teaching

Antoine Taly, Francesco Nitti, Marc Baaden, samuela pasquali

Version 1 posted 16 November 2018

454

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Biological and Medicinal Chemistry

Working Paper

Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like Protease (3CLpro) Structure: Virtual Screening Reveals Velpatasvir, Ledipasvir, and Other Drug Repurposing Candidates

Yu Wai Chen, Chin-Pang Yiu, Kwok-Yin Wong

Version 2 posted 17 February 2020

3,030

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1

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Theoretical and Computational Chemistry

Working Paper

Two-Step Covalent Docking with Attracting Cavities

Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig

Version 1 posted 28 June 2023

103

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Theoretical and Computational Chemistry

Working Paper

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Ben Cree, Mateusz Bieniek, Siddique Amin, Akane Kawamura, Daniel Cole

Version 1 posted 24 June 2024

309

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Analytical Chemistry

Working Paper

Structural analysis of four cyclic antimicrobial hexapeptides in aqueous solution and in micelles, towards membrane-mimicking nanodiscs

Fredrik G. Rylandsholm, Philip Rainsford, Monika Krupova, Tone Kristoffersen, Tonje Haugen, Bjørn Olav Brandsdal, John Sigurd Svendsen, Johan Isaksson

Version 1 posted 11 September 2024

420

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Biological and Medicinal Chemistry

Working Paper

Unveiling the unusual i-motif-derived architecture of a DNA aptamer exhibiting high affinity for influenza A virus

Vladimir Tsvetkov, Bartomeu Mir, Rugiya Alieva, Alexander Arutyunyan, Ilya Oleynikov, Roman Novikov, Elizaveta Boravleva, Polina Kamzeeva, Timofei Zatsepin, Andrey Aralov, Carlos González, Elena Zavyalova

Version 2 posted 02 April 2024

297

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1

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Biological and Medicinal Chemistry

Working Paper

Powerful avidity with a limited valency for virus-attachment blockers on DC SIGN: Combining chelation and statistical rebinding with structural plasticity of the receptor

Vanessa Porkolab, Martin Lepšík, Stefania Ordanini, Alexander St John, Aline Le Roy, Michel Thépaut, Emanuele Paci, Christine Ebel, Anna Bernardi, Franck FIESCHI

Version 2 posted 09 August 2022

368

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2

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Refine Search

16 results in Molecular modelling in Keywords: Molecular modelling

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

Towards Understanding the Phenytoin-like Antiepileptic Effect of Cannabidiol and Related Phytocannabinoid Metabolites: Insights from Molecular Modeling

Molecular Modeling as the Spark for Active Learning Approaches for Interdisciplinary Biology Teaching

Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like Protease (3CLpro) Structure: Virtual Screening Reveals Velpatasvir, Ledipasvir, and Other Drug Repurposing Candidates

Two-Step Covalent Docking with Attracting Cavities

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Structural analysis of four cyclic antimicrobial hexapeptides in aqueous solution and in micelles, towards membrane-mimicking nanodiscs

Unveiling the unusual i-motif-derived architecture of a DNA aptamer exhibiting high affinity for influenza A virus

Powerful avidity with a limited valency for virus-attachment blockers on DC SIGN: Combining chelation and statistical rebinding with structural plasticity of the receptor

16 results in Keywords: Molecular modelling