Parham Rezaee

Many important molecular processes, such as membrane permeation and protein-ligand unbinding, involve spontaneous transitions between stable states separated by activation barriers. When these barriers are high, such transitions become rare events that occur on timescales far longer than those accessible to standard molecular dynamics (MD) simulations. As a result, the direct application of MD is often inefficient for studying these processes. Path sampling techniques address this challenge by focusing on sampling transition trajectories rather than relying solely on equilibrium simulations. However, these methods can still be computationally expensive. In our research group, we work on improving path sampling approaches to overcome these limitations. My research specifically focuses on developing new path sampling algorithms that generate transition paths more efficiently and explore phase space more effectively, enabling the identification of multiple possible transition pathways. Interactions between therapeutic molecules and their biological targets are examples of rare events. Therefore, improved path sampling methods can make the study of drug discovery processes and the mechanisms of new medicines more feasible. The goal of our work is to provide a computational framework that enables the investigation of how potential cancer therapeutics interact with their targets at the atomic level.
 

Parham Rezaee obtained a Bsc in Applied Chemistry at K. N. Toosi University of Technology (Tehran, Iran) in 2016. He graduated with a Msc in Physical Chemistry at Sharif University of Technology (Tehran, Iran) in 2018. His research focused on gas separation, particularly hydrogen and helium purification using two-dimensional COF membranes. In this work, he applied quantum mechanical calculations and molecular dynamics simulations to investigate membrane performance. He also spent three months as a visiting researcher at iThemba Labs (Cape Town, South Africa) in 2023 working on material science simulations. Next, he obtained a Msc in Bioinformatics at Tarbiat Modares University (Tehran, Iran) in 2024. He worked on drug discovery projects, applying various machine learning techniques to identify potential molecules targeting several breast cancer receptors. Since December 2024, he is pursuing a PhD at Ghent University (UGent), where his research focuses on path sampling methods in molecular modeling with medically relevant applications. A central aspect of his work is the development of an alchemical move, a novel approach in path sampling designed to improve sampling efficiency while reducing computational costs, aiming to facilitate therapeutics transport predictions.
 

• Lab address: campus UZ Gent, Corneel Heymanslaan 10, RTP building, entrance 97 (2nd floor), 9000 Gent, Belgium
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• Parham Rezaee is interested to receive invitations for presentations or talks