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Combined Machine Learning, Computational and Experimental Analysis of the Iridium(III) Complexes with Red to Near-IR Emission
Karuth, Anas, Casanola-Martin, Gerardo, Lystrom, Levi, Sun, Wenfang, Kilin, Dmitri, Kilina, Svetlana, Rasulev, Bakhtiyor
Published in ChemRxiv (30.11.2022)
Published in ChemRxiv (30.11.2022)
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Paper
Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics
Chowdhury, Rituparno, Adury, Venkata Sai Sreyas, Vijay, Amal, Singh, Reman K., Mukherjee, Arnab
Published in ChemRxiv
Published in ChemRxiv
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Paper
Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase
Mhashal, Anil Ranu, Romero-Rivera, Adrian, Mydy, Lisa S., Cristobal, Judith R., Gulick, Andrew M., Richard, John, Kamerlin, Shina Caroline Lynn
Published in ChemRxiv
Published in ChemRxiv
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Paper
Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules
Schmidt, Julia A., Weatherby, Joseph A., Sugden, Isaac, Santana-Bonilla, Alejandro, Salerno, Francesco, Fuchter, Matthew, Johnson, Erin, Nelson, Jenny, Jelfs, Kim
Published in ChemRxiv
Published in ChemRxiv
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Paper
Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue
Abou Taka, Ali, Lu, Shao-Yu, Gowland, Duncan, Zuehlsdorff, Tim J., Corzo, Hector H., Pribram-Jones, Aurora, Shi, Liang, Hratchian, Hrant P., Isborn, Christine M.
Published in ChemRxiv
Published in ChemRxiv
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Paper