Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome

por Åqvist, Johan, Kamerlin, Shina C.L.
Publicado 2015

Micelle Maker: An Online Tool for Generating Equilibrated Micelles as Direct Input for Molecular Dynamics Simulations

por Krüger, Dennis M., Kamerlin, Shina C. L.
Publicado 2017

Managing Coronavirus Disease 2019 Spread With Voluntary Public Health Measures: Sweden as a Case Study for Pandemic Control

por Kamerlin, Shina C L, Kasson, Peter M
Publicado 2020

Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer

por Pabis, Anna, Duarte, Fernanda, Kamerlin, Shina C. L.
Publicado 2016

Linking coupled motions and entropic effects to the catalytic activity of 2-deoxyribose-5-phosphate aldolase (DERA)

por Ma, Huan, Szeler, Klaudia, Kamerlin, Shina C. L., Widersten, Mikael
Publicado 2016

Harnessing Conformational Plasticity to Generate Designer Enzymes

por Crean, Rory M., Gardner, Jasmine M., Kamerlin, Shina C. L.
Publicado 2020

Resolving Apparent Conflicts between Theoretical and Experimental Models of Phosphate Monoester Hydrolysis

por Duarte, Fernanda, Åqvist, Johan, Williams, Nicholas H., Kamerlin, Shina C. L.
Publicado 2014

Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds

por Tatum, Natalie J., Duarte, Fernanda, Kamerlin, Shina C. L., Pohl, Ehmke
Publicado 2019

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

por Crnjar, Alessandro, Griñen, Aransa, Kamerlin, Shina C. L., Ramírez-Sarmiento, César A.
Publicado 2023

Recent advances in QM/MM free energy calculations using reference potentials()

por Duarte, Fernanda, Amrein, Beat A., Blaha-Nelson, David, Kamerlin, Shina C.L.
Publicado 2015

Uncovering the Role of Key Active-Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphat...

por Kulkarni, Yashraj S., Amyes, Tina L., Richard, John P., Kamerlin, Shina C. L.
Publicado 2019

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

por Szeler, Klaudia, Williams, Nicholas H., Hengge, Alvan C., Kamerlin, Shina C. L.
Publicado 2020

Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily

por Barrozo, Alexandre, Duarte, Fernanda, Bauer, Paul, Carvalho, Alexandra T. P., Kamerlin, Shina C. L.
Publicado 2015

The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis

por Duarte, Fernanda, Barrozo, Alexandre, Åqvist, Johan, Williams, Nicholas H., Kamerlin, Shina C. L.
Publicado 2016

Epoxide hydrolysis as a model system for understanding flux through a branched reaction scheme

por Janfalk Carlsson, Åsa, Bauer, Paul, Dobritzsch, Doreen, Kamerlin, Shina C. L., Widersten, Mikael
Publicado 2018

Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

por Shen, Ruidan, Crean, Rory M., Johnson, Sean J., Kamerlin, Shina C. L., Hengge, Alvan C.
Publicado 2021

Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge

por Carvalho, Alexandra T. P., O'Donoghue, AnnMarie C., Hodgson, David R. W., Kamerlin, Shina C. L.
Publicado 2015

Role of Ligand-Driven Conformational Changes in Enzyme Catalysis: Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase

por Kulkarni, Yashraj S., Liao, Qinghua, Byléhn, Fabian, Amyes, Tina L., Richard, John P., Kamerlin, Shina C. L.
Publicado 2018

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

por Crean, Rory M., Biler, Michal, van der Kamp, Marc W., Hengge, Alvan C., Kamerlin, Shina C. L.
Publicado 2021

Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation

por Fisher, Gemma, Corbella, Marina, Alphey, Magnus S., Nicholson, John, Read, Benjamin J., Kamerlin, Shina C. L., da Silva, Rafael G.
Publicado 2022