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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

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J. W. Perthold

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#software testing Open access Oct 2026

GroScore: Automated Scoring of Protein–Protein Interactions Using Bidirectional Steered Molecular Dynamics

GroScore is an open-source Python toolkit that automates the scoring of protein–protein structures using bidirectional steered molecular dynamics (SMD) simulations with explicit solvent. Building on a previously published unidirectional pulling approach, the current version introduces bidirectional pulling (unbinding...

J. W. Perthold, Dražen Petrov, C. Oostenbrink · 0 citations

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