An Ghysels - PASTIME


Memory dependent PAth Sampling methods for understanding long TIMEscale molecular processes

The PASTIME project is an ERC Consolidator Grant awarded to An Ghysels in the 2022 call. The project runs for 5 years (September 2023 – August 2028).

Project description

Time matters: the interplay between fast and slow molecular processes determines the fate of living matter (protein folding, drug delivery, etc.) The aim of the PASTIME project is to properly understand the role of time in biomedical processes. Therefore PASTIME will lay the theoretical foundations of memory reduction and memory tuning in molecular simulations. The new algorithms will make the computer simulations feasible with today’s infrastructure. The time concepts will be applied to study cancer drug transport at the molecular scale. Specifically, we will study the kinetics of drug binding and unbinding to protein binding sites, relevant for drug retention times. Moreover, we will study permeation of drug molecules through cell membranes, relevant for drug delivery. The algorithms will be tailored to screen chemical space, in order to screen a range of drug candidates and a range of sequence variants, thus bringing us closer to personalized medicine. These new time concepts will be applied in drug transport kinetics, but the concepts will also be applicable to understand time in an endless range of other molecular processes.


These are the objectives of PASTIME:

  • Objective 1
  • Objective 2
  • Objective 3
  • Overall, PASTIME will help understand the role of time for biological molecules.
  • In PASTIME, we will develop memory tuning concepts in the path sampling methodology.
  • We will develop metrics to measure the memory, and implement the new concepts in computational tools that are feasible today.
  • With our new concepts, we will study drug transport kinetics.

Role of Ghent University

UGent is the host institution for PASTIME. It provides facilities/offices and administrative support. It offers support in training and Doctoral Schools for the PhD researchers involved in the project.



Prof. An Ghysels
Faculty of Engineering and Architecture
Biophysical Models for Medical Applications (BioMMedA) research group
Phone number: +32 9 332 21 47

Funding info


Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or the European Research Council Executive Agency (ERCEA). Neither the European Union nor the authority can be held responsible for them.