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Theoretical and Computational Chemistry

Working Paper

A mechanistic model explaining ligand affinity for, and partial agonism of, cannabinoid receptor 1

Fred Shahbazi, Daniel Meister, Sanam Mohammadzadeh, John Trant

Version 3 posted 25 June 2024

660

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Biological and Medicinal Chemistry

Working Paper

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Joshua Buckner, Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis Cervantes, Thanh Lai, Charles Brooks

Version 2 posted 30 March 2023

1,257

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Biological and Medicinal Chemistry

Working Paper

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

Lars Herrmann, Ivan Yaremenko, Aysun Çapcı, Julia Struwe, Jan Hodek, Yulia Belyakova, Peter Radulov, Grigoriy Stepanov, Jan Weber, Alexander Terent'ev, Lutz Ackermann, Svetlana Tsogoeva

Version 1 posted 19 August 2021

672

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Biological and Medicinal Chemistry

Working Paper

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Althea Hansel-Harris, Stefano Forli

Version 1 posted 19 May 2023

447

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Catalysis

Working Paper

Mechanism of the Highly Effective Peptide Bond Hydrolysis by MOF808 Catalyst Under Biologically Relevant Conditions

Dragan Conic, Kristine Pierloot, Tatjana Parac-Vogt, Jeremy Harvey

Version 2 posted 09 September 2020

817

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Theoretical and Computational Chemistry

Working Paper

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Arni Sturluson, Melanie T. Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul Chung, Daniel Siderius, Cory Simon

Version 2 posted 15 July 2019

2,789

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Theoretical and Computational Chemistry

Working Paper

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

Version 1 posted 16 November 2022

117

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Theoretical and Computational Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Version 1 posted 15 November 2022

546

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Earth, Space, and Environmental Chemistry

Working Paper

Deciphering competitive interactions: Phosphate and organic matter binding on goethite through experimental and theoretical insights

Ashour A. Ahmed, Mohsen Morshedizad, Oliver Kühn, Peter Leinweber

Version 1 posted 22 March 2024

180

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Physical Chemistry

Working Paper

A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst

Version 2 posted 27 March 2024

198

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63 results in Molecular modeling in Keywords: Molecular modeling

A mechanistic model explaining ligand affinity for, and partial agonism of, cannabinoid receptor 1

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

Mechanism of the Highly Effective Peptide Bond Hydrolysis by MOF808 Catalyst Under Biologically Relevant Conditions

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

Ringtail: a Python tool for efficient management and storage of virtual screening results

Deciphering competitive interactions: Phosphate and organic matter binding on goethite through experimental and theoretical insights

A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules

63 results in Keywords: Molecular modeling