14 citations · 27 across the 4 of their papers we have counts for
4 papers
Entropy and enthalpy of interaction between amino acid side chains in nanopores
S. Vaitheeswaran, D. Thirumalai
Understanding the stabilities of proteins in nanopores requires a quantitative description of confinement induced interactions between amino acid side chains. We use molecular dyna…
Hydrophobic and ionic-interactions in bulk and confined water with implications for collapse and folding of proteins
S. Vaitheeswaran, Jie Chen, D. Thirumalai
Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the…
Water-mediated interactions between hydrophobic and ionic species in cylindrical nanopores
S. Vaitheeswaran, G. Reddy, D. Thirumalai
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled…
Hydrophobic and Ionic Interactions in Nano-sized Water Droplets
S. Vaitheeswaran, D. Thirumalai
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, r…