Research Explorer

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Researcher

Sina Safaei

Publications & Research Data

Awards & Distinctions

11 Results

2026

Alchemical move : chasing rabbits, trusting turtles

Parham RezaeeSina SafaeiAn Ghysels

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

Wouter VervustElias WilsSina SafaeiDaniel T. ZhangAn Ghysels

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Molecular dynamics to estimate biological kinetics: a new path sampling method with replica exchange of Hamiltonians

Parham RezaeeSina SafaeiAn Ghysels

2025

Alchemical move : chasing rabbits, trusting turtles

Parham RezaeeSina SafaeiAn Ghysels

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

Sina SafaeiAn Ghysels

Exact kinetics of drug permeation using transition interface sampling

Sina SafaeiLukas BaldaufTitus S. van ErpAn Ghysels

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Exact kinetics of drug permeation using transition interface sampling

Sina SafaeiLukas BaldaufTitus 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 Journal Article in PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

trypsin-benzamidine MD

Wouter VervustAn GhyselsSina SafaeiElias Wils

2024

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

Sina SafaeiAn Ghysels

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

Sina SafaeiAn Ghysels