Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens

by Jitonnom J., Mulholland A., Nimmanpipug P., Lee V.
Published 2017

Quantum mechanics/molecular mechanics modeling of substrate-assisted catalysis in family 18 chitinases: Conformational changes and the role of Asp142 in catalysis in ChiB

by Jitonnom J., Lee V., Nimmanpipug P., Rowlands H., Mulholland A.
Published 2017

Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

by Lawan N., Ranaghan K.E., Manby F.R., Mulholland A.J.
Published 2014

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

by Claeyssens F., Ranaghan K.E., Lawan N., MacRae S.J., Manby F.R., Harvey J.N., Mulholland A.J.
Published 2014