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Media type:
E-Article
Title:
Quantum-assisted biomolecular modelling
Contributor:
Harris, Sarah A.;
Kendon, Vivien M.
Published:
The Royal Society, 2010
Published in:
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 368 (2010) 1924, Seite 3581-3592
Language:
English
DOI:
10.1098/rsta.2010.0087
ISSN:
1364-503X;
1471-2962
Origination:
Footnote:
Description:
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not, in general, applicable to soft, chemically inhomogeneous systems. The configurational complexity of biomolecules means the entropic contribution to the free energy is a significant factor in their behaviour, requiring detailed dynamical calculations to fully evaluate. Computer simulations capable of taking all interatomic interactions into account are therefore vital. However, even with the best current supercomputing facilities, we are unable to capture enough of the most interesting aspects of their behaviour to properly understand how they work. This limits our ability to design new molecules, to treat diseases, for example. Progress in biomolecular simulation depends crucially on increasing the computing power available. Faster classical computers are in the pipeline, but these provide only incremental improvements. Quantum computing offers the possibility of performing huge numbers of calculations in parallel, when it becomes available. We discuss the current open questions in biomolecular simulation, how these might be addressed using quantum computation and speculate on the future importance of quantum-assisted biomolecular modelling.