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3 results in Keywords: Stochasticity

Biological and Medicinal Chemistry

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney

Version 3 posted 17 October 2024

617

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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

936

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Analytical Chemistry

Designing a Comparative Proteomics Experiment: Retention-time Alignment and Imputation Algorithms Affect Statistical Comparisons Between Samples

Jessica Conforti, Constantine Breus, Elyssia Gallagher

Version 1 posted 07 May 2025

93

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