prof. dr. ir. An Ghysels
- ORCID iD
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0000-0003-0015-2605
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Protein dynamics and conformational heterogeneity in solution are not well captured by AlphaFold and other computational approaches
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Myelin sheaths can act as compact temporary oxygen storage units as modeled by an electrical RC circuit model
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- Conference Paper
- C3
- open access
Drug permeation through phospholipid membranes : predicting exact kinetics via path sampling methodology
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- Journal Article
- A1
- open access
Validation of a coarse-grained Martini 3 model for molecular oxygen
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- Journal Article
- A1
- open access
Gradations in protein dynamics captured by experimental NMR are not well represented by AlphaFold2 models and other computational metrics
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- Conference Paper
- C3
- open access
Extending path memory to improve kinetics calculations in rare molecular processes
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Understanding oxygen 'buffering' by caveolae using coarse-grained molecular dynamics simulations
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From 2D toy systems to real drug molecules : exact permeation kinetics through phospholipid membranes
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- Conference Paper
- C3
- open access
Exact kinetics of drug permeation through phospholipid membranes via path sampling methodology
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- Journal Article
- A1
- open access
Enhanced molecular docking : novel algorithm for identifying highest weight k-cliques in weighted general and protein-ligand graphs