Biomolecular simulations at the Max Planck Institute for Polymer Research

1
Intermolecular interactions across chemistry

Machine learning interactions across chemistry

Transferable intermolecular interactions across organic chemistry

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2
High-throughput of drug-membrane thermodynamics

High-throughput of drug-membrane thermodynamics

We identify linear relations between partiioning coefficient and the PMF.

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3
Biased Markov state models

Biased Markov state models

Improved simulation kinetics from biased Markov state models

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4
Peptide folding in the membrane

Folding peptides in the membrane

Coarse-grained simulations of peptide folding in the membrane.

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