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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

1,314

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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

462

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Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

1,970

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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

793

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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

3,070

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1

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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

363

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Physical Chemistry

Working Paper

Trans-cis Photoisomerization of a Biomimetic Cyclocurcumin Analogue Rationalized by Molecular Modelling

Raúl Losantos, Jeremy Pecourneau, Maxime Mourer, Stephane Parant, Andreea Pasc, Antonio Monari

Version 3 posted 24 May 2021

419

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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

266

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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

1,090

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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

287

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Refine Search

16 results in Molecular Modelling in Keywords: Molecular Modelling

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

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

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

Block chemistry for accurate modeling of epoxy resins

Trans-cis Photoisomerization of a Biomimetic Cyclocurcumin Analogue Rationalized by Molecular Modelling

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

An Open-Source Molecular Builder and Free Energy Preparation Workflow

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

16 results in Keywords: Molecular Modelling