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001034803 1001_ $$0P:(DE-Juel1)194563$$aBergeest, Christian$$b0$$eFirst author$$ufzj
001034803 1112_ $$a24th European Symposium on Quantitative Structure-Activity Relationship - Synergizing AI and Multiscale Modeling for Drug Discovery$$cBarcelona$$d2024-09-22 - 2024-09-26$$gEuroQSAR 2024$$wSpain
001034803 245__ $$aFrom Covalent Docking to QM/MM Simulations: A continuous Pipeline using Snakemake
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001034803 7001_ $$0P:(DE-Juel1)169976$$aAlfonso-Prieto, Mercedes$$b1$$ufzj
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001034803 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
001034803 9201_ $$0I:(DE-Juel1)INM-9-20140121$$kINM-9$$lComputational Biomedicine$$x1
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