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Molecular simulation of biomolecules is typically done using either Molecular Mechanics force-fields – which are cheap and scalable but fail to capture complex chemical behaviour – or Density Functional Theory – which is accurate but prohibitively expensive for standard-sized systems. We have developed a novel simulation method based on embedded Quantum Drude Oscillators (QDO) which provides greater predictive power than classical Molecular Dynamics but at a reasonable computational cost.
To learn more about the QDO simulation method – contact us
Publications
“Structure and hydrogen bonding at the limits of
liquid water stability”, F. Cipcigan, V.Sokhan, G. Martyna, J. Crain,
Scientific Reports 8, Article number: 1718 (2018) http://dx.doi.org/10.1038/s41598-017-18975-7
