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Albert Ortega-Bartolomé on Muck Rack

Albert Ortega-Bartolomé

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Articles

NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins Click to copy article link Article link copied!

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By Ramon Crehuet, Albert Ortega-Bartolomé
| dx.doi.org
Special Issue Published as part of Journal of Chemical Information and Modeling special issue “Applications of Free-Energy Calculations to Biomolecular Processes”. 1. Introduction Click to copy section linkSection link copied! Accurately determining the binding free energy (BFE) of protein–ligand complexes remains a central challenge in computational chemistry, with major implications for drug design and chemical biology in general.
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