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Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations

Mehran Jalaie, Jindrich Fanfrlík, Adam Pecina, Martin Lepsík, Jan Rezác. Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations. Journal of Chemical Information and Computer Sciences, 65(15):8127-8136, 2025. [doi]

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Mehran Jalaie

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Jindrich Fanfrlík

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Adam Pecina

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Martin Lepsík

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Jan Rezác

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