Research Explorer

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Project

Memory dependent PAth Sampling methods for understanding long TIMEscale molecular processes

Outputs and Outcomes

Publications

Validation of a coarse-grained martini 3 model for molecular oxygen

Samaneh DavoudiPetteri A. VainikkaSiewert J. MarrinkAn Ghysels

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Gradations in protein dynamics captured by experimental NMR are not well represented by AlphaFold2 models and other computational metrics

Jose Gavalda-GarciaBhawna DixitAdrián DíazAn GhyselsWim Vranken

A1 Journal Article in JOURNAL OF MOLECULAR BIOLOGY

From 2D toy systems to real drug molecules : exact permeation kinetics through phospholipid membranes

Sina SafaeiAn Ghysels

Exact kinetics of drug permeation through phospholipid membranes via path sampling methodology

Sina SafaeiAn Ghysels

PyRETIS 3 : conquering rare and slow events without boundaries

Wouter VervustDaniel T. ZhangAn GhyselsSander RoetTitus S. van ErpEnrico Riccardi

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Data-driven protocol design for diffusion MRI

Elias WilsFrederik MaesDaan Christiaens

Capric acid and myristic acid permeability enhancers in curved liposome membranes

Samaneh DavoudiKoen RaemdonckKevin BraeckmansAn Ghysels

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING