Nishita Mandal's research while affiliated with Adam Mickiewicz University and other places

Publications (2)

Article
Full-text available
Information regarding pathways through voids in biomolecules and their roles in ligand transport is critical to our understanding of the function of many biomolecules. Recently, the advent of high-throughput molecular dynamics simulations has enabled the study of these pathways, and of rare transport events. However, the scale and intricacy of the...
Preprint
Full-text available
Information regarding pathways through voids in biomolecules and their roles in ligand transport is critical to our understanding of the function of many biomolecules. Recently, the advent of high-throughput molecular dynamics simulations has enabled the study of these pathways, and of rare transport events. However, the scale and intricacy of the...

Citations

... Merging of the equivalent tunnel clusters from individual simulations into superclusters and mapping of traced events of water migration onto the respective tunnel used was performed with in-house developed TransportTools [6]. ...