Kara E. Ranaghan
Bristol, ENG BS81TS, United Kingdom
Last Updated: 09/26/2026
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Found 14 publications
Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach.
Journal: Scientific reports
Published: March 27, 2021
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach.
Journal: Journal of computational chemistry
Published: April 16, 2020
Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation.
Journal: Chembiochem : a European journal of chemical biology
Published: November 01, 2019
Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors.
Journal: International journal of molecular sciences
Published: July 24, 2019
Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome.
Journal: ACS catalysis
Published: June 04, 2019
Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
Journal: Journal of chemical information and modeling
Published: February 23, 2019
Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery.
Journal: European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
Published: December 03, 2018
Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site.
Journal: Journal of computer-aided molecular design
Published: October 23, 2018
L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.
Journal: Chemical science
Published: November 03, 2017
Immuno-informatics driven proteome-wide investigation revealed novel peptide-based vaccine targets against emerging multiple drug resistant Providencia stuartii.
Journal: Journal of molecular graphics & modelling
Published: October 05, 2017
Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase.
Journal: The journal of physical chemistry. B
Published: September 21, 2017
Last Updated: 09/26/2026