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The center theme in his research is understanding how interactions at the molecular scale affect events at larger scale, both in macromolecules, such as proteins, as well as in wetting. A large part of his research focuses on methods for accelerating sampling, through general, parallel molecular dynamics method improvement as well as accelerated sampling of conformational transitions. All methods are freely available through the GROMACS molecular simulation package, of which Berk is a main developer since more than two decades.
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JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 3 (2024): 567-574
Michele Pellegrino,Berk Hess
arXiv (Cornell University)no. 3 (2023)
Biophysical Journalno. 3 (2022): 309a-S86
Zenodo (CERN European Organization for Nuclear Research) (2022)
Mark Abraham,Adrien Melquiond,Emiliano Ippoliti,Vytautas Gapsys,Berk Hess,Mikaël Trellet, João P. G. L. M. Rodrigues,Erwin Laure,Rossen Apostolov, Bert L. de Groot,Alexandre Bonvin,Erik Lindahl,
Zenodo (CERN European Organization for Nuclear Research) (2022)
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