Electronically Coarse-Grained Biomolecular Simulations | Simulation for optimal cost and accuracy
04 Apr 2018
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We have developed a novel simulation method based on embedded Quantum Drude Oscillators w​hich provides greater predictive power than classical Molecular Dynamics but at a reasonable cost

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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 Molecu​lar 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


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