Research Explorer

Your browser does not support JavaScript or JavaScript is not enabled. Without JavaScript some functions of this webapplication may be disabled or cause error messages. To enable JavaScript, please consult the manual of your browser or contact your system administrator.

Project

Memory dependent PAth Sampling methods for understanding long TIMEscale molecular processes

Outputs and Outcomes

Publications

Protein dynamics and conformational heterogeneity in solution are not well captured by AlphaFold and other computational approaches

Wim VrankenBhawna DixitJose Gavalda-GarciaAn Ghysels

Myelin sheaths can act as compact temporary oxygen storage units as modeled by an electrical RC circuit model

Wouter VervustSina SafaeiKatja WitschasLuc LeybaertAn Ghysels

A1 Journal Article in PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Drug permeation through phospholipid membranes : predicting exact kinetics via path sampling methodology

Sina SafaeiAn Ghysels

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

Extending path memory to improve kinetics calculations in rare molecular processes

Elias WilsWouter VervustTitus van ErpAn Ghysels

Understanding oxygen 'buffering' by caveolae using coarse-grained molecular dynamics simulations

Samaneh DavoudiAn Ghysels

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

Enhanced molecular docking : novel algorithm for identifying highest weight k-cliques in weighted general and protein-ligand graphs

Kati RozmanAn GhyselsBogdan ZavalnijTanja KunejUrban BrenDusanka JanezJanez Konc

A1 Journal Article in JOURNAL OF MOLECULAR STRUCTURE

An exact algorithm to find a maximum weight clique in a weighted undirected graph

Kati RozmanAn GhyselsDušanka JanežičJanez Konc

A1 Journal Article in SCIENTIFIC REPORTS

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

Conformational dynamics of α‐1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and unglycosylated AGP

Bhawna DixitWim VrankenAn Ghysels

A1 Journal Article in PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

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