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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

441

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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

1,257

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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

433

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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

2,942

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1

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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

257

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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

327

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2

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Materials Chemistry

Working Paper

Ultrafast relaxation processes in photoactive heteroleptic copper(I) complexes: insights into the interplay between excited states.

Titouan Teunens, Benedetta Carlotti, Fausto Puntoriero, Loredana Latterini, Sebastiano Campagna, Jérôme Cornil, Cécile Moucheron

Version 1 posted 30 March 2023

211

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

Version 1 posted 27 February 2023

164

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2

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Materials Chemistry

Working Paper

Block chemistry for accurate modeling of epoxy resins

Mattia Livraghi, Sampanna Pahi, Piotr Nowakowski, David M. Smith, Christian R. Wick, Ana-Sunčana Smith

Version 1 posted 14 September 2022

290

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Theoretical and Computational Chemistry

Working Paper

An Open-Source Molecular Builder and Free Energy Preparation Workflow

Mateusz Bieniek, Ben Cree, Rachael Pirie, Joshua Horton, Natalie Tatum, Daniel Cole

Version 2 posted 23 May 2022

1,011

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14 results in molecular modelling in Keywords: molecular modelling

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

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

Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

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

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

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

Ultrafast relaxation processes in photoactive heteroleptic copper(I) complexes: insights into the interplay between excited states.

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Block chemistry for accurate modeling of epoxy resins

An Open-Source Molecular Builder and Free Energy Preparation Workflow

14 results in Keywords: molecular modelling