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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Mateusz Bieniek

3 results in Authors: Mateusz Bieniek

Biological and Medicinal Chemistry

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

863

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Theoretical and Computational Chemistry

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

Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease

Ben Cree, Mateusz Bieniek, Siddique Amin, Akane Kawamura, Daniel Cole

Version 1 posted 24 June 2024

390

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