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Giulia D’Arrigo

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Articles by Giulia D’Arrigo

Toward Automated Physics-Based Absolute Drug Residence Time Predictions

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By Zachary Smith, Dmitry Lupyan, Giulia D’Arrigo, Davide Branduardi
| ACS Publications
Cite Jump to ExpandCollapse Pharmaceutical ModelingDecember 9, 2025 Toward Automated Physics-Based Absolute Drug Residence Time Predictions Click to copy article linkArticle link copied! Zachary Smith Zachary Smith Schrödinger, New York, 1540 Broadway, 24th Floor, New York, New York 10036, United States Davide Branduardi Davide Branduardi Schrodinger, U.K., 20 Station Road, Cambridge CB1 2JD, U.K. Dmitry Lupyan Dmitry Lupyan Schrodinger Cambridge, 1 Main Street, 11th Floor, Cambridge,...
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Toward Automated Physics-Based Absolute Drug Residence Time Predictions

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By Zachary Smith, Davide Branduardi, Dmitry Lupyan, Giulia D’Arrigo
| dx.doi.org
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Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD - Communications Biology

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By Giulia D’Arrigo, Ariane Nunes-Alves, Daria B. Kokh
| Nature Verified
Abstract The dissociation rate, or its reciprocal, the residence time (τ), is a crucial parameter for understanding the duration and biological impact of biomolecular interactions. Accurate prediction of τ is essential for understanding protein-protein interactions (PPIs) and identifying potential drug targets or modulators for tackling diseases.
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PfCRT mutations conferring piperaquine resistance in falciparum malaria shape the kinetics of quinoline drug binding and transport

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By Guillermo Gomez, Universitätsklinikum Heidelberg, Im Neuenheimer Feld, Giulia D’Arrigo, PLOS Pathogens
| PLOS
MD simulations support allosteric binding model To further test the allosteric binding mechanism, we modeled the tertiary structure of PfCRTDd2 by homology using the cryo-EM structure of the related CQ-resistance conferring PfCRT7G8 isoform (PDB ID: 6UKJ; 3.2 Å) [9] as a template.
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