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Full-Text Articles in Life Sciences
Utilizing Computational Approaches To Study Tubulin- Tubulin Electrostatic Interactions, Tolulope Ayodeji Ale
Utilizing Computational Approaches To Study Tubulin- Tubulin Electrostatic Interactions, Tolulope Ayodeji Ale
Open Access Theses & Dissertations
Microtubules play significant roles in transporting cargos within the cell, as well as the cell cycle. They are essentially the highway for the transportation of cell organelles. Understanding the interactions among microtubule components is crucial for the treatment of neurodegenerative diseases and cancer. In this study, we utilize a series of computational approaches to study the electrostatic interactions at the binding interfaces of interacting tubulin monomers. Our study revealed that the electrostatic attractive interactions in the αβ tubulin dimer is the strongest while the interaction between two αβ tubulin dimers in the longitude direction is the weakest. The result identified …
The Hybridizing Ions Treatment (Hit) Method Development And Computational Study On Sars-Cov-2 E Protein., Shengjie Sun
The Hybridizing Ions Treatment (Hit) Method Development And Computational Study On Sars-Cov-2 E Protein., Shengjie Sun
Open Access Theses & Dissertations
Fast and accurate calculations of the electrostatic features for highly charged biomolecules such as DNA, RNA, highly charged proteins, are crucial but challenging tasks. Traditional implicit solvent methods calculate the electrostatic features fast, but they are not able to balance the high net charges in the biomolecules effectively. Explicit solvent methods add unbalanced ions to neutralize the highly charged biomolecules in molecular dynamic simulations, which require more expensive computing resources. Here we developed a novel method, the Hybridizing Ions Treatment (HIT) method, which hybridizes the implicit solvent method with the explicit method to realistically calculate the electrostatic potential for highly …
Applying Computational Methods To Study The Interactions Between Sars-Cov-2 And Hace2, Yixin Xie
Applying Computational Methods To Study The Interactions Between Sars-Cov-2 And Hace2, Yixin Xie
Open Access Theses & Dissertations
The ongoing outbreak of COVID-19 has been a serious threat to human health worldwide. The virus SARS-CoV-2 initiates its infection to the human body via the interaction of its spike (S) protein with the human Angiotensin-Converting Enzyme 2 (ACE2) of the host cells. Here we implemented multi-scale computational approaches to study the binding mechanisms of human ACE2 and S proteins of both SARS-CoV and SARS-CoV-2. Electrostatic features, including electrostatic potential, electric field lines and electrostatic forces of SARS-CoV and SARS-CoV-2 were calculated and compared in detail. The results demonstrate that SARS-CoV and SARS-CoV-2 S proteins are both attractive to ACE2 …