Automated relative binding free energy calculations: from SMILES to ΔΔG

By |August 25, 2022|Categories: Publications|Tags: , , |

In drug discovery, computational methods are a key part of [...]

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Best practices in constant pH MD simulations: accuracy and sampling

By |August 18, 2022|Categories: Publications|Tags: , , , |

Various approaches have been proposed to include the effect of [...]

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Teixobactin kills bacteria by a two-pronged attack on the cell envelope

By |August 3, 2022|Categories: Publications|Tags: , , |

Antibiotics that use novel mechanisms are needed to combat antimicrobial [...]

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Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule–Cavity Systems

By |June 30, 2022|Categories: Publications|Tags: , , , , , , |

We performed multiscale molecular dynamics simulations of tetracene molecules strongly coupled to the confined light modes of an optical cavity. The results suggest that both mechanisms are driven by the same molecular vibrations that induce relaxation through nonadiabatic coupling between dark states and polaritonic states.

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Pathogen-sugar interactions revealed by universal saturation transfer analysis

By |June 23, 2022|Categories: Publications|

Many pathogens exploit host cell-surface glycans. However, precise analyses of [...]

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