Suchergebnisse - "Mulholland, Adrian J"

PubPharm (9)

1

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

enthalten in: Journal of chemical information and modeling | 2019

von Ranaghan, K. | Shchepanovska, D. | Bennie, S. | +5

2

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

enthalten in: Organic & biomolecular chemistry | 2011

von Claeyssens, F. | Ranaghan, K. | Lawan, N. | +4

3

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions

enthalten in: Chemistry central journal | 2007

von Mulholland, A.

4

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions

enthalten in: Chemistry central journal | 2007

von Mulholland, A.

5

High-accuracy computation of reaction barriers in enzymes

enthalten in: Angewandte Chemie (International ed. in English) | 2006

von Claeyssens, F. | Harvey, J. | Manby, F. | +7

6

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

enthalten in: Chemical communications (Cambridge, England) | 2005

von Claeyssens, F. | Ranaghan, K. | Manby, F. | +2

7

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

enthalten in: Journal of the American Chemical Society | 2004

von Szefczyk, B. | Mulholland, A. | Ranaghan, K. | +1

8

Conformational effects in enzyme catalysis : QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase

enthalten in: Chemical communications (Cambridge, England) | 2004

von Ranaghan, K. | Mulholland, A.

9

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

enthalten in: Organic & biomolecular chemistry | 2004

von Ranaghan, K. | Ridder, L. | Szefczyk, B. | +3

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