Recent developments in QM/MM methods towards open-boundary multi-scale simulations

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Taylor & Francis Ltd

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The investigation of the secondary structure propensities and free-energy landscapes of peptide ligands by replica exchange molecular dynamics simulations

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Integration of QSAR modelling and QM/MM analysis to investigate functional food peptides with antihypertensive activity

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QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450_cam

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Hypothesis of a proton switch in QM/MM modelling of interaction of dUMP analogues with thymidylate synthase

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