This decommissioned ERA site remains active temporarily to support our final migration steps to https://ualberta.scholaris.ca, ERA's new home. All new collections and items, including Spring 2025 theses, are at that site. For assistance, please contact erahelp@ualberta.ca.
Search
Skip to Search Results- 7Molecular Dynamics
- 2Computational Chemistry
- 2Machine Learning
- 1 Confinement Effects
- 12D materials
- 1Adsorption
- 1Hosseini Anvari, Monir
- 1Jaundoo, Rajeev
- 1Mahajan, Subhamoy
- 1Mao, Yiren
- 1Nazemi Ashani,Mahsa
- 1Orupattur, Nilesh Varadan
- 1Choi, Phillip (Chemical and Materials Engineering)
- 1Craddock, Travis (Biomedical Engineering)
- 1Mushrif, Samir (Chemical and Materials Engineering)
- 1Mushrif, Samir H. (Chemical and Materials Engineering)
- 1Prasad, Vinay (Chemical and Materials Engineering)
- 1Professor Hao Zhang, Chemical and Material Engineering
-
A Coarse-Grained Simulation Framework to Study Polyethylenimine-DNA Nanoparticles in Gene Delivery
DownloadSpring 2022
Cellular DNAs contain genetic information vital for the functioning of the cells. Corruption of this information, or genetic disorders, can lead to various diseases. A potential treatment is to deliver exogenous DNAs with the correct genetic information to malignant cells to achieve a...
-
A Molecular Dynamics Approach towards the Interfacial Properties of Sulfide- and Clay-Minerals
DownloadSpring 2019
Interfacial properties have a regulatory role in processes which involve the coexistence of different phases. Although such macro-scale properties are determined by the intrinsic nature of the interface-sharing phases, it is possible to alter them in favor of the process objectives. This,...
-
Atomistic Approach towards Sodium Citrate Role on Surface Properties of Silica and Clay Minerals
DownloadFall 2022
The use of sodium citrate as a secondary processing aid in combination with caustic significantly improved bitumen recovery, specifically in poor oil sands ores. The role of sodium citrate on wettability alteration of solid surfaces, benefiting bitumen liberation as well as improving bitumen...
-
Evaluating and Enhancing Liquid-Phase Exfoliation of Graphitic Carbon Nitride with Molecular Dynamics and Machine Learning
DownloadFall 2024
Graphitic carbon nitride (g-C3N4) has gained significant attention due to its versatile applications in photocatalysis, energy conversion, and environmental remediation. To harness its full potential, high-quality g-C3N4 nanosheets are essential, which can be achieved through liquid-phase...
-
Fundamental Insights into the Structure and Dynamics of Confined Substrates inside Silica Nanostructures, using a combination of Molecular Dynamics and Grand Canonical Monte Carlo Simulations
DownloadFall 2021
Condensed phase reactions in the presence of heterogeneous catalysts are widely performed for the conversion of biomass into useful intermediates and value-added products. Specifically, nanoporous catalysts have garnered interest for liquid-phase oxidation, hydrogenation, dehydrogenation and/or...
-
In-silico Methods for Drug Discovery: Applications of Molecular Dynamics, Drug Docking, and Machine Learning
DownloadSpring 2024
Drug discovery is a venture that is costly in both time and money. In-silico methods are a core part of biomedical research, from traditional tools such as drug docking and molecular dynamics to newer machine learning frameworks, all of which are more efficient in both time and cost compared to...
-
Spring 2024
Despite recent advancements in molecular dynamics (MD) methods, the computational costs of \emph{ab initio} molecular dynamics simulations for explicit solvation systems are still too significant. If accuracy is to be left uncompromised, new methods must be employed to reduce computational...