Physical Sciences and Mathematics Commons^™

Development Of An Enhanced Sampling Workflow To Accelerate Molecular Docking With Sparse Biophysical Information, Zachary Stichter

Masters Theses & Specialist Projects

Rapid docking of flexible biological macromolecules remains a significant open challenge in protein structure determination. While rigid docking is relatively simple with toolkits such as TagDock, a key obstacle to rapid flexible docking is the complexity and roughness of the free energy surface associated with protein conformational motion (often termed the many-minima problem), meaning conventional molecular dynamics methods do not effectively sample protein conformations near the interaction complex in accessible timescales. Methods such as metadynamics and replica exchange molecular dynamics exist to ameliorate this obstacle, yet these methods use nonphysical biases or random swaps to enhance sampling. In contrast, high …

Synthesis Of Gold Nanoparticles Via Pulsed Liquid Ablation For Use In The Photodynamic Therapy Of Bacteria, Justice Ben Yosef

Masters Theses & Specialist Projects

With the ever-increasing threat of antibiotic resistant bacteria, alternative treatment methods have been developed including photodynamic therapy (PDT). Within the PDT process, photosensitizers are used to generate reactive oxygen species (ROS) and facilitate the cell termination process. This work lays the conceptual foundation for the functionalization of the photosensitizer methylene blue (MB) with gold nanoparticles (AuNPs) and INF-55 as a potential inhibitor of the AcrAB-TolC efflux pump to enhance the effectivity of the PDT process.

AuNPs were synthesized using pulsed laser ablation in an aqueous citrate solution. Both nanosecond and picosecond pulse durations, as well as both 532 nm and …

Grey Relational Analysis And Canonical Correlation Analysis Of Air Pollution In Three Kentucky Counties, Sarah Hartman

Masters Theses & Specialist Projects

Air pollution is a crucial factor that affects both the environment and public health. Various methods are available for assessing air quality and pollution levels, such as regression models, principal component analysis, and factor analysis tools. However, some of these methods present issues in multicollinearity and the nature of collected data. It is important to recognize that air pollution data is often uncertain, incomplete, and contains limited valid data points. Weather conditions and economic activities are also factors that can affect air pollution. With growing communities in Kentucky (KY), it is essential to address these factors as the state has …

Alfred Russel Wallace Notes 29. Extraterrestrial Entertainment: Are We Being Monitored By Alien Beings?, Charles H. Smith

Faculty/Staff Personal Papers

Alfred Russel Wallace (1823−1913) was an early advocate for the rational assessment of likelihood of extraterrestrial life. Current efforts to evaluate the situation have ranged from the heavily self-indulgent to the more objective, and it is still often difficult to decide just how much of the information we are receiving on the subject is dependable. An attempt is made here to cut through the haze and reduce the matter to elementals.