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)
 

Zoom registration link:
https://zoom.us/meeting/register/fiZgd05VQCCrIGSeEuLvkw