Rory Crean

Key interaction networks: Identifying evolutionarily conserved non-covalent interaction networks across protein families

Yehorova, Dariia; Crean, Rory M.; Kasson, Peter M.; Kamerlin, Shina C. L.

Ingår i Protein Science, 2024

• DOI för Key interaction networks: Identifying evolutionarily conserved non-covalent interaction networks across protein families
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Friends and relatives: insight into conformational regulation from orthologues and evolutionary lineages using KIF and KIN

Yehorova, Dariia; Crean, Rory M.; Kasson, Peter M.; Kamerlin, Shina Caroline Lynn

Ingår i Faraday discussions, s. 341-353, 2024

• DOI för Friends and relatives: insight into conformational regulation from orthologues and evolutionary lineages using KIF and KIN
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Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations

Brickel, Sebastian; Demkiv, Andrey O.; Crean, Rory M.; Pinto, Gaspar P. et al.

Ingår i Journal of Molecular Graphics and Modelling, 2023

• DOI för Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations
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KIF-Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

Crean, Rory M.; Slusky, Joanna S. G.; Kasson, Peter M.; Kamerlin, Shina C. Lynn

Ingår i Journal of Chemical Physics, 2023

• DOI för KIF-Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes
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Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA

Crean, Rory M.; Pudney, Christopher R.; Cole, David K.; van der Kamp, Marc W.

Ingår i Journal of Chemical Information and Modeling, s. 577-590, 2022

• DOI för Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA
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Key interaction networks: Identifying evolutionarily conserved non-covalent interaction networks across protein families

Yehorova, Dariia; Crean, Rory M.; Kasson, Peter M.; Kamerlin, Shina C. L.

Ingår i Protein Science, 2024

• DOI för Key interaction networks: Identifying evolutionarily conserved non-covalent interaction networks across protein families
• Ladda ner fulltext (pdf) av Key interaction networks: Identifying evolutionarily conserved non-covalent interaction networks across protein families

Friends and relatives: insight into conformational regulation from orthologues and evolutionary lineages using KIF and KIN

Yehorova, Dariia; Crean, Rory M.; Kasson, Peter M.; Kamerlin, Shina Caroline Lynn

Ingår i Faraday discussions, s. 341-353, 2024

• DOI för Friends and relatives: insight into conformational regulation from orthologues and evolutionary lineages using KIF and KIN
• Ladda ner fulltext (pdf) av Friends and relatives: insight into conformational regulation from orthologues and evolutionary lineages using KIF and KIN

Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations

Brickel, Sebastian; Demkiv, Andrey O.; Crean, Rory M.; Pinto, Gaspar P. et al.

Ingår i Journal of Molecular Graphics and Modelling, 2023

• DOI för Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations
• Ladda ner fulltext (pdf) av Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations

KIF-Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

Crean, Rory M.; Slusky, Joanna S. G.; Kasson, Peter M.; Kamerlin, Shina C. Lynn

Ingår i Journal of Chemical Physics, 2023

• DOI för KIF-Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes
• Ladda ner fulltext (pdf) av KIF-Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA

Crean, Rory M.; Pudney, Christopher R.; Cole, David K.; van der Kamp, Marc W.

Ingår i Journal of Chemical Information and Modeling, s. 577-590, 2022

• DOI för Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA
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Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

Pfeiffer, Martin; Crean, Rory M.; Moreira, Catia; Parracino, Antonietta et al.

Ingår i ACS Catalysis, s. 3357-3370, 2022

• DOI för Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase
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Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases

Shen, Ruidan; Crean, Rory M.; Olsen, Keith J.; Corbella Morató, Marina et al.

Ingår i Chemical Science, s. 13524-13540, 2022

• DOI för Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases
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Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Crean, Rory M.; Biler, Michal; van der Kamp, Marc W.; Hengge, Alvan C. et al.

Ingår i Journal of the American Chemical Society, s. 3830-3845, 2021

• DOI för Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases
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Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Shen, Ruidan; Crean, Rory M.; Johnson, Sean J.; Kamerlin, Shina C. L. et al.

Ingår i JACS Au, s. 646-659, 2021

• DOI för Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases
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Chemical Mapping Exposes the Importance of Active Site Interactions in Governing the Temperature Dependence of Enzyme Turnover

Winter, Samuel D.; Jones, Hannah B. L.; Rasadean, Dora M.; Crean, Rory M. et al.

Ingår i ACS Catalysis, s. 14854-14863, 2021

• DOI för Chemical Mapping Exposes the Importance of Active Site Interactions in Governing the Temperature Dependence of Enzyme Turnover
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Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor-Free Decarboxylase

Biler, Michal; Crean, Rory M.; Schweiger, Anna K.; Kourist, Robert et al.

Ingår i Journal of the American Chemical Society, s. 20216-20231, 2020

• DOI för Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor-Free Decarboxylase
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Harnessing Conformational Plasticity to Generate Designer Enzymes

Crean, Rory M.; Gardner, Jasmine M.; Kamerlin, Shina C. Lynn

Ingår i Journal of the American Chemical Society, s. 11324-11342, 2020

• DOI för Harnessing Conformational Plasticity to Generate Designer Enzymes
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