Projects per year
Research in my group involves the use of biomolecular simulation to investigate and predict the behaviour of biomolecules. Of particular interest are enzymes and their specificity, catalysis and dynamics. The main techniques used are combined quantum mechanical / molecular mechanical modelling (QM/MM) and molecular dynamics simulation. The current primary area of interest is the use and development of biomolecular simulation protocols to aid development of biocatalysts.
As a BBSRC David Phillips Fellow (affiliated with the BrisSynBio research centre), I will investigate biosynthetic enzymes that are responsible for a wide range of natural products, such as terpene and polyketide synthases. To efficiently tackle the chemical and structural complexity involved in the catalytic cycles of these enzymes, new simulation protocols and methods will be developed. By modifying enzymes according to predictions from simulation, in collaboration with experimentalists, the aim is to develop new biocatalysts for the sustainable production of high-value chemicals.
Other research interests are: enzymes involved in antibiotic resistance, computational simulation methods to aid drug design and fundamental principles of enzyme catalysis.
Structured keywords and research groupings
- Centre for Computational Chemistry
- enzyme catalysis
- Computational and Theoretical Chemistry
- Bristol Computational Biochemistry
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1/05/21 → 30/04/24
1/05/21 → 30/04/24
Project: Research, Parent
Leferink, N. G. H., Escorcia Cabrera, A. M., Ouwersloot, B. R., Johanissen, L. O., Hay, S., Van der Kamp, M. W. & Scrutton, N. S., 10 Jan 2022, (E-pub ahead of print) In: ChemBioChem. 23, 5, 10 p., e202100688.
Research output: Contribution to journal › Article (Academic Journal) › peer-reviewOpen AccessFile12 Downloads (Pure)
Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamaseHirvonen, V. H. A., Weizmann, T., Mulholland, A. J., Spencer, J. & Van der Kamp, M. W., 3 Apr 2022, In: ACS Catalysis. 12, 8, p. 4534–4544 11 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review
Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic DetailSerapian, S., Crosby, J., Crump, M. P. & Van der Kamp, M. W., 7 Apr 2022, (E-pub ahead of print) In: JACS Au. 2, 4, p. 972-984 13 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-reviewOpen AccessFile9 Downloads (Pure)
Bunzel, A. (Creator), Mulholland, A. J. (Creator), Anderson, J. L. R. (Contributor), Hilvert, D. (Contributor), Arcus, V. L. (Contributor) & Van der Kamp, M. W. (Contributor), University of Bristol, 18 Jun 2021