Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity

Huggins, D. J., Biggin, P. C., Dämgen, M. A., Essex, J. W., Harris, S. A., Henchman, R. H., Khalid, S., Kuzmanic, A., Laughton, C. A., Michel, J., Mulholland, A. J., Rosta, E., Sansom, M. S. P. & van der Kamp, M. W., 27 Sep 2018, In : Wiley Interdisciplinary Reviews: Computational Molecular Science. 23 p., e1393.

Research output: Contribution to journal › Article

A multiscale simulation approach to modelling drug-protein binding kinetics

Haldar, S., Comitani, F., Saladino, G., Woods, C., Van der Kamp, M., Mulholland, A. & Gervasio, F. L., 13 Sep 2018, In : Journal of Chemical Theory and Computation. 9 p.

Research output: Contribution to journal › Article

Understanding Complex Mechanisms of Enzyme Reactivity: The Case of Limonene-1,2-Epoxide Hydrolases

Rinaldi, S., Van Der Kamp, M. W., Ranaghan, K. E., Mulholland, A. J. & Colombo, G., 6 Jul 2018, In : ACS Catalysis. 8, 7, p. 5698-5707 10 p.

Research output: Contribution to journal › Article

Multiscale simulations of clavulanate inhibition identify the reactive complex in class A β-lactamases and predict efficiency of inhibition

Fritz, R., Alzate-Morales, J. H., Spencer, J., Mulholland, A. J. & Van Der Kamp, M. W., 29 May 2018, In : Biochemistry. 4 p.

Research output: Contribution to journal › Article

QM/MM simulations identify the determinants of catalytic activity differences between type ii dehydroquinase enzymes

Lence Quintana, E., Van der Kamp, M., González-Bello, C. & Mulholland, A., 16 May 2018, In : Organic and Biomolecular Chemistry. 16, 24, p. 4443-4455

Research output: Contribution to journal › Article

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

Leferink, N. G. H., Ranaghan, K. E., Karuppiah, V., Currin, A., Van Der Kamp, M. W., Mulholland, A. J. & Scrutton, N. S., 4 May 2018, In : ACS Catalysis. 8, 5, p. 3780-3791 12 p.

Research output: Contribution to journal › Article

Uncovering the Relationship between the Change in Heat Capacity for Enzyme Catalysis and Vibrational Frequency through Isotope Effect Studies

Jones, H. B. L., Crean, R. M., Matthews, C., Troya, A. B., Danson, M. J., Bull, S. D., Arcus, V. L., Van Der Kamp, M. W. & Pudney, C. R., 28 Apr 2018, In : ACS Catalysis. 8, p. 5340-5349 10 p.

Research output: Contribution to journal › Article

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

Van Der Kamp, M. W., Prentice, E. J., Kraakman, K. L., Connolly, M., Mulholland, A. J. & Arcus, V. L., 21 Mar 2018, In : Nature Communications. 9, 1, 7 p., 1177.

Research output: Contribution to journal › Article

Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

Zhang, X., Bennie, S., Van der Kamp, M., Glowacki, D., Manby, F. & Mulholland, A., 14 Feb 2018, In : Royal Society Open Science. 5, 9 p., 171390.

Research output: Contribution to journal › Article

Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase

Jitonnom, J., Mujika, J. I., van der Kamp, M. W. & Mulholland, A. J., 15 Nov 2017, In : Biochemistry. 56, 48, p. 6377-6388 12 p.

Research output: Contribution to journal › Article