Starts 22 Apr 2026 11:30
Ends 22 Apr 2026 12:00
Central European Time
CMSP Seminar (Atomistic Simulation Seminar Series): Enhanced Sampling Methods for Complex Molecular Systems
Euler Lecture Hall (Leonardo Building) and via Zoom
Ramsha Javed
(ICTP)
Abstract:
Molecular dynamics simulations provide atomistic insight into chemical and biological processes, but their application is often limited by inefficient sampling of rare events separated by high free-energy barriers. In my talk, I will first introduce the key challenges associated with exploring complex free-energy landscapes and briefly review commonly used enhanced sampling approaches. I will discuss general strategies to overcome these limitations by employing hybrid enhanced sampling approaches [1, 2]. I will then discuss some of the applications of the methods, highlighting how these approaches lead to converged estimation of free energies.
References:
[1] Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling, Awasthi and Nair, J. Chem. Phys. 146, 094108 (2017)
[2] Buckets instead of Umbrellas for enhanced sampling and Free energy surfaces, Javed, Kapakayala and Nair, J. Chem. Theory Comput. 20, 19, 8450–8460 (2024)