Research Explorer

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Wouter Vervust

Publicaties & datasets

Prijzen & Erkenningen

15 Resultaten

2026

Estimating full path lengths and kinetics from partial path transition interface sampling simulations

Wouter VervustElias WilsSina SafaeiDaniel T. ZhangAn Ghysels

A1 Artikel in een tijdschrift in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2025

Extending path memory to improve kinetics calculations in rare molecular processes

Elias WilsWouter VervustTitus van ErpAn 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 Artikel in een tijdschrift in PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Path sampling challenges in large biomolecular systems : RETIS and REPPTIS for ABL-imatinib kinetics

Wouter VervustDaniel T. ZhangEnrico RiccardiTitus S. van ErpAn Ghysels

A1 Artikel in een tijdschrift in BIOPHYSICAL JOURNAL

trypsin-benzamidine MD

Wouter VervustAn GhyselsSina SafaeiElias Wils

2024

Advanced molecular dynamics simulation techniques for kinetic analysis of biological systems

Wouter VervustAn Ghysels

Extending path memory to improve kinetics calculations in rare molecular processes

Elias WilsWouter VervustTitus van ErpAn Ghysels

PyRETIS 3 : conquering rare and slow events without boundaries

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

A1 Artikel in een tijdschrift in JOURNAL OF COMPUTATIONAL CHEMISTRY

2023

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

Wouter VervustDaniel T. ZhangTitus S. Van ErpAn Ghysels

A1 Artikel in een tijdschrift in BIOPHYSICAL JOURNAL

Pushing path sampling simulations to longer timescales : reducing memory and introducing replica exchange

Wouter VervustAn Ghysels

2022

Investigation of the orthogonal degrees of freedom in protein-drug unbinding pathways of the ABL protein using Replica Exchange Transition Interface Sampling

Wouter VervustAn Ghysels

Oxygen storage in stacked phospholipid membranes under an oxygen gradient as a model for myelin sheaths

Wouter VervustAn Ghysels

Replica Exchange Transition Interface Sampling to investigate the orthogonal degrees of freedom in protein-drug unbinding pathways of the ABL protein

Wouter VervustAn Ghysels

2021

Computational tools for protein-ligand binding kinetics in personalized medicine

Wouter VervustAn Ghysels

Path sampling methods for protein-ligand binding kinetics

Wouter VervustAn Ghysels