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Results: 4

Cristina Duran, Guillem Casadevall, Sílvia Osuna
Harnessing Conformational Dynamics in Enzyme Catalysis to achieve Nature-like catalytic efficiencies: The Shortest Path Map tool for computational enzyme design
Faraday Discuss., 2024, [], ASAP-
DOI: 10.1039/D3FD00156C
OpenAccess: Link
Keywords: Enzyme design

Amirhossein Ghavampoor, Naeimeh Bahri-Laleh, Samahe Sadjadi, Mehdi Nekoomanesh, Amir Vahid, Josep Duran, Maciej Spiegel, Albert Poater
A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids
Journal of Molecular Liquids, 2024, 412, 125814-
DOI: 10.1016/j.molliq.2024.125814
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Organometallics

Guillem Casadevall, Jordi Casadevall, Cristina Duran, Sílvia Osuna, Petersen Eva
The shortest path method (SPM) webserver for computational enzyme design
PEDS, 2024, 37, gzae005
DOI: 10.1093/protein/gzae005
OpenAccess: Link
Keywords: Enzyme design

Nazanin Moeini, Hamidreza Teimoury, Mehrdad Salimi, Naeimeh Bahri-Laleh, Mohammad Joshaghani, Josep Duran, Albert Poater, Sergio Posada-Pérez
Influence of the reaction conditions on the Ziegler-Natta catalyzed ethylene polymerization: Kinetics and properties of the resulting polymers
Polymer, 2024, 293, 126640-
DOI: 10.1016/j.polymer.2023.126640
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Reaction mechanisms, Regioselectivite functionalization

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