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4 results in Keywords: Molecular dynamics

Chemical Engineering and Industrial Chemistry

Graph-Based Modeling and Molecular Dynamics for Ion Activity Coefficient Prediction in Polymeric Ion-Exchange Membranes

Pegah Naghshnejad, Gabriela Theis Marchan, Teslim Olayiwola, Jose Romagnoli, Revati Kumar

Version 2 posted 08 August 2024

312

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Unveiling the molecular basis of selective fluorination: computation-guided identification, characterization, and engineering of SAM-dependent fluorinases

Ravi Kumar Verma, Wan Lin Yeo, Elaine Tiong, Ee Lui Ang, Yee Hwee Lim, Fong Tian Wong, Hao Fan

Version 1 posted 28 August 2024

161

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Biological and Medicinal Chemistry

Conformational Selection of a Tryptophan Side Chain Drives the Generalized Increase in Activity of PET Hydrolases Through a Ser/Ile Double Mutation

Alessandro Crnjar, Aransa Griñen, Shina Caroline Lynn Kamerlin, César Ramírez-Sarmiento

Version 1 posted 10 October 2022

486

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Organic Chemistry

Inviting Trifluoromethylated Pseudoprolines into Collagen Model Peptides

Anaïs Terrien, Keyvan Rahgoshay, Emelyne Renaglia, Nathalie Lensen, Yves Jacquot, Rodrigue Marquant, Thierry Brigaud, Claire Loison, Grégory Chaume, Emeric Miclet

Version 1 posted 01 September 2022

202

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