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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

2,062

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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

312

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1

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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

1,522

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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

568

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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

195

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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

1,978

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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

747

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1

Citations

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

563

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1

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Refine Search

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

How to make machine learning scoring functions competitive with FEP

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

The Accumulation of Antifreeze Proteins on Ice is Determined by Adsorption

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

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

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

8 results in Keywords: Binding