List of works - Kara E. Ranaghan

Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

scientific article

Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase

scientific article published on 01 August 2007

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

scientific article published on 18 January 2011

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

scientific article published on December 2008

Atomic description of an enzyme reaction dominated by proton tunneling

scientific article

Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery

scientific article published on 21 February 2019

Computational enzymology

scientific article published on 08 March 2010

Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.

scientific article published in December 2004

Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome

article

High-accuracy computation of reaction barriers in enzymes.

scientific article published in October 2006

Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems.

scientific article published on August 2006

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

scientific article

Large-Scale Density Functional Theory Transition State Searching in Enzymes

scientific article published on 09 October 2014

Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors

scientific article published on 10 September 2019

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

scientific article

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

scientific article published on 11 March 2019

Protein dynamics and enzyme catalysis: insights from simulations

scientific article published on 15 December 2010

Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.

scientific article published on 9 August 2017

Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation

scientific article published on 03 December 2019

Towards a peptide-based vaccine against Shigella sonnei: A subtractive reverse vaccinology based approach.

scientific article published on 18 August 2017

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

scientific article published on 3 March 2004

Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase

scientific article published in March 2007

Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site

scientific article published on 15 April 2019

List of works by Kara E. Ranaghan

Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

Atomic description of an enzyme reaction dominated by proton tunneling

Combating tigecycline resistant Acinetobacter baumannii: A leap forward towards multi-epitope based vaccine discovery

Computational enzymology

Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.

Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome

High-accuracy computation of reaction barriers in enzymes.

Hydrogen tunnelling in enzyme-catalysed H-transfer reactions: flavoprotein and quinoprotein systems.

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

Large-Scale Density Functional Theory Transition State Searching in Enzymes

Molecular Dynamics Simulation Framework to Probe the Binding Hypothesis of CYP3A4 Inhibitors

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

Protein dynamics and enzyme catalysis: insights from simulations

Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.

Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation

Towards a peptide-based vaccine against Shigella sonnei: A subtractive reverse vaccinology based approach.

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

Tunneling and classical paths for proton transfer in an enzyme reaction dominated by tunneling: oxidation of tryptamine by aromatic amine dehydrogenase

Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site