Items where Author is "Kamerlin, SCL"

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

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

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