Items where Author is "Kamerlin, SCL"

Journal article

ODOEMELAM, C.S., HUNTER, E., SIMMS, J., AHMAD, Z., CHANG, M.-W., PERCIVAL, B., WILLIAMS, I.H., MOLINARI, M., KAMERLIN, S.C.L. and WILSON, P.B., 2022. In silico ligand docking approaches to characterise the binding of known allosteric modulators to the glucagon-like peptide 1 receptor and prediction of ADME/Tox properties. Applied Biosciences, 1 (2), pp. 143-162. ISSN 2813-0464

WILSON, P.B., GROOTVELD, M. and KAMERLIN, S.C.L., 2020. Errors in DFT integration grids and their potential impact on chemical shift calculations. Magnetic Resonance in Chemistry, 58 (1), pp. 116-117. ISSN 0749-1581

BAUER, P., BARROZO, A., PURG, M., AMREIN, B.A., ESGUERRA, M., WILSON, P.B., MAJOR, D.T., ÅQVIST, J. and KAMERLIN, S.C.L., 2018. Q6: a comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX, 7, pp. 388-395. ISSN 2352-7110

Chapter in book

GIBSON, M., PERCIVAL, B., GROOTVELD, M., WOODASON, K., LEENDERS, J., NWOSU, K., KAMERLIN, S.C.L. and WILSON, P.B., 2020. Applications of computational intelligence techniques in chemical and biochemical analysis. In: P.B. WILSON and M. GROOTVELD, eds., Computational techniques for analytical chemistry and bioanalysis. Cambridge: Royal Society of Chemistry, pp. 155-201. ISBN 9781788014618