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Characterizing water-metal interfaces and machine learning potential energy surfaces
(2017-08-01)
In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics ...
Depletant induced attractions in red blood cells
(2018-10-01)
Red blood cells suspended in plasma are able to aggregate into linearly stacked rouleau. The aggregations can form complex clusters and branching networks which cause complications in various pathological cases. The self ...
Molecular dynamics simulations and neural network solutions for applications in biophysics
(2022-12-01)
As computing resources evolved and became more accessible over time, much of scientific research shifted towards utilizing computational techniques. In particular, biophysics is a field of science that has continually ...
Depletion induced bundling of rod-like colloids and simulations of triple helix bundles
(2023-06-01)
We ran molecular dynamics simulations of rod-like colloids acting under depletion forces. In these simulations, we found bundling of the rods above a given strength of the depletion force. We then analyzed the bundle ...