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Biological and Medicinal Chemistry

Review

Making sense of chaos: uncovering the mechanisms of conformational entropy

Stephanie Wankowicz, James Fraser

Version 3 posted 14 February 2024

2,178

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Organic Chemistry

Working Paper

Supramolecular chemistry of an antiaromatic tetrapyrrole: zinc(II) norcorrole

David Bradley, Ruoming Tian, Mohan Bhadbhade, Lauren Macreadie, Chowdhury Sarowar, Martin Peeks

Version 1 posted 19 March 2024

354

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1

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Theoretical and Computational Chemistry

Working Paper

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Nathan M. Lim, Meghan Osato, Gregory L. Warren, David L. Mobley

Version 2 posted 12 November 2019

573

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Biological and Medicinal Chemistry

Working Paper

Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 26 March 2021

587

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1

Citations

Biological and Medicinal Chemistry

Working Paper

The Accumulation of Antifreeze Proteins on Ice is Determined by Adsorption

Aniket U Thosar, Yitzhar Shalom, Ido Braslavsky, Ran Drori, Amish J Patel

Version 1 posted 16 March 2023

204

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Theoretical and Computational Chemistry

Working Paper

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

Camryn Carter, Justin Airas, Carol A. Parish

Version 1 posted 07 January 2022

757

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1

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Biological and Medicinal Chemistry

Working Paper

Evaluating the use of absolute binding free energy in the fragment optimization process.

Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Biggin

Version 3 posted 02 February 2022

2,035

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Theoretical and Computational Chemistry

Working Paper

How to make machine learning scoring functions competitive with FEP

Matthew Warren, ísak Valsson, Charlotte Deane, Aniket Magarkar, Garrett Morris, Philip Biggin

Version 1 posted 24 June 2024

1,979

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8 results in binding in Keywords: binding

Making sense of chaos: uncovering the mechanisms of conformational entropy

Supramolecular chemistry of an antiaromatic tetrapyrrole: zinc(II) norcorrole

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations

The Accumulation of Antifreeze Proteins on Ice is Determined by Adsorption

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

Evaluating the use of absolute binding free energy in the fragment optimization process.

How to make machine learning scoring functions competitive with FEP

8 results in Keywords: binding