Research Explorer

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Project

COGEVAB: New COmputational tools at the molecular scale for studying effects of GEnetic VAriants on drug Binding

Outputs and Outcomes

Publications

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

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

Path sampling with memory reduction and replica exchange to reach long permeation timescales

Wouter VervustDaniel T. ZhangTitus S. Van ErpAn Ghysels

A1 Journal Article in BIOPHYSICAL JOURNAL