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MODELING, SIMULATION AND ANALYSIS OF THE REACTION FIELD FOR ELECTROSTATIC INTERACTIONS IN AQUEOUS SOLUTION
Title
MODELING, SIMULATION AND ANALYSIS OF THE REACTION FIELD FOR ELECTROSTATIC INTERACTIONS IN AQUEOUS SOLUTION
Author
SONG, WEI
Date Created
2013
Subjects--Topical
Computer science, Bioinformatics, Biophysics
Description
How to deal with the long-range electrostatic interactions theoretically and computationally has been well studied due to their importance in biological processes and time consuming summations in computer simulations. The main focus of our researc...
Elucidating Dynamic Mechanisms for Extended Spectrum Antibiotic Resistance in Class A Beta-Lactamase through Machine Learning on Molecular Dynamics Simulations
Title
Elucidating Dynamic Mechanisms for Extended Spectrum Antibiotic Resistance in Class A Beta-Lactamase through Machine Learning on Molecular Dynamics Simulations
Author
Avery, Christopher
Date Created
2019
Subjects--Topical
Biophysics, Physics
Description
Beta-lactamase is a protein which is produced in bacteria and is a primary cause of antibiotic resistance to Beta Lactam antibiotics. Beta Lactams are among the most common types of antibiotics (including penicillin) and thus understanding the res...
Fracture properties of graphene-like two-dimensional materials and topology optimization through neural networks for coupled thermo-mechanical problems
Title
Fracture properties of graphene-like two-dimensional materials and topology optimization through neural networks for coupled thermo-mechanical problems
Author
Shishir, Md Imrul Reza
Date Created
2022
Subjects--Topical
Mechanical engineering, Mechanics, Materials science
Description
Part I: Study of fracture properties of graphene--like two--dimensional materials using molecular dynamics (MD) simulationsGraphene is a monoatomic thick sheet of sp2-hybridized carbon atoms tightly packed in a honeycomb lattice structure. It has ...