Biomolecular simulations at the Max Planck Institute for Polymer Research

1
Drug-membrane permeabilities across chemical space

Drug-membrane permeabilities across chemical space

Structure-property relations of drug-membrane permeabilities. 500k compounds considered.

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2
Accurate coarse-graining

Dynamical consistency in structure-based coarse-graining

Accurate structure-based CG models can rescue one out of two dynamical regimes

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3
Intermolecular interactions across chemistry

Machine learning interactions across chemistry

Transferable intermolecular interactions across organic chemistry

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4
Biased Markov state models

Biased Markov state models

Improved simulation kinetics from biased Markov state models

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