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Computational biochemistry: enzyme catalysis, protein dynamics and drug design Adrian Mulholland (Chemistry; lead, BristolBridge; Chair, UoB HPC Exec,

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Presentation on theme: "Computational biochemistry: enzyme catalysis, protein dynamics and drug design Adrian Mulholland (Chemistry; lead, BristolBridge; Chair, UoB HPC Exec,"— Presentation transcript:

1 Computational biochemistry: enzyme catalysis, protein dynamics and drug design
Adrian Mulholland (Chemistry; lead, BristolBridge; Chair, UoB HPC Exec, Chair UK CCP Steering Panel) Biomolecular simulation (molecular dynamics simulations of proteins, e.g TB data per system; analyse effects of mutations, conditions) Antibiotic resistance (BristolBridge) Enzyme evolution and adaptation Catalyst design; synthetic biology Drug design: prediction of protein-ligand binding (e.g. smoking cessation; antivirals; antibiotics) Computational ‘assays’ of drug resistance Multiscale modelling; QM/MM

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