Works by Ranaghan, Kara E.

Results: 9

Insights into enzyme catalysis from QM/MM modelling: transition state stabilization in chorismate mutase.

Published in:

Molecular Physics, 2003, v. 101, n. 17, p. 2695, doi. 10.1080/00268970310001593286

By:

Ranaghan, Kara E.;
Ridder, Lars;
Szefczyk, Borys;
Sokalski, W. Andrzej;
Hermann, Johannes C.;
Mulholland, Adrian J.

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 5, p. 461, doi. 10.1007/s10822-019-00200-4

By:

Raza, Saad;
Ranaghan, Kara E.;
van der Kamp, Marc W.;
Woods, Christopher J.;
Mulholland, Adrian J.;
Azam, Syed Sikander

Publication type:

Article

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods.

Published in:

International Reviews in Physical Chemistry, 2010, v. 29, n. 1, p. 65, doi. 10.1080/01442350903495417

By:

Ranaghan, Kara E.;
Mulholland, Adrian J.

Publication type:

Article

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

Published in:

ChemPhysChem, 2007, v. 8, n. 12, p. 1816, doi. 10.1002/cphc.200700143

By:

Ranaghan, Kara E.;
Masgrau, Laura;
Scrutton, Nigel S.;
Sutcliffe, Michael J.;
Mulholland, Adrian J.

Publication type:

Article

Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation.

Published in:

ChemBioChem, 2020, v. 21, n. 7, p. 985, doi. 10.1002/cbic.201900672

By:

Leferink, Nicole G. H.;
Ranaghan, Kara E.;
Battye, Jaime;
Johannissen, Linus O.;
Hay, Sam;
Kamp, Marc W.;
Mulholland, Adrian J.;
Scrutton, Nigel S.

Publication type:

Article

Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-97368-3

By:

Ashraf, Sajda;
Ranaghan, Kara E.;
Woods, Christopher J.;
Mulholland, Adrian J.;
Ul-Haq, Zaheer

Publication type:

Article

Electronic structure benchmark calculations of CO<sub>2</sub> fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 24, p. 2151, doi. 10.1002/jcc.26380

By:

Douglas‐Gallardo, Oscar A.;
Shepherd, Ian;
Bennie, Simon J.;
Ranaghan, Kara E.;
Mulholland, Adrian J.;
Vöhringer‐Martinez, Esteban

Publication type:

Article

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

Published in:

International Journal of Molecular Sciences, 2019, v. 20, n. 18, p. 4468, doi. 10.3390/ijms20184468

By:

Kiani, Yusra Sajid;
Ranaghan, Kara E.;
Jabeen, Ishrat;
Mulholland, Adrian J.

Publication type:

Article

High-Accuracy Computation of Reaction Barriers in Enzymes.

Published in:

Angewandte Chemie International Edition, 2006, v. 45, n. 41, p. 6856, doi. 10.1002/anie.200602711

By:

Claeyssens, Frederik;
Harvey, Jeremy N.;
Manby, Frederick R.;
Mata, Ricardo A.;
Mulholland, Adrian J.;
Ranaghan, Kara E.;
Schütz, Martin;
Thiel, Stephan;
Thiel, Walter;
Werner, Hans-Joachim

Publication type:

Article