Steered Molecular Dynamics Design
Poster Number
19
Format
Poster Presentation
Faculty Mentor Name
Charles McCallum
Faculty Mentor Department
Chemistry
Abstract/Artist Statement
Steered Molecular Dynamics (SMD) is a method that allows direct interaction with a molecular dynamics (MD) simulation. Forces may be applied in a constant-velocity or constant-force manner. The amount of work done in such an application depends on the reversibility of the forces, as dictated by thermodynamics. This research will use SMD in order to explore how a small peptide responds to being pulled, both directly and indirectly through the non-covalent attractions to a sodium ion. We find that the work is maximized when the pulling force is the smallest and/or slowest, and we observe changes in secondary structure of the helical peptide though its hydrogen bonding patterns. The helical peptide extends in a fundamentally different way whether it is pulled directly or indirectly through the sodium ion.
Location
DeRosa University Center, Ballroom
Start Date
30-4-2016 1:30 AM
End Date
30-4-2016 3:30 PM
Steered Molecular Dynamics Design
DeRosa University Center, Ballroom
Steered Molecular Dynamics (SMD) is a method that allows direct interaction with a molecular dynamics (MD) simulation. Forces may be applied in a constant-velocity or constant-force manner. The amount of work done in such an application depends on the reversibility of the forces, as dictated by thermodynamics. This research will use SMD in order to explore how a small peptide responds to being pulled, both directly and indirectly through the non-covalent attractions to a sodium ion. We find that the work is maximized when the pulling force is the smallest and/or slowest, and we observe changes in secondary structure of the helical peptide though its hydrogen bonding patterns. The helical peptide extends in a fundamentally different way whether it is pulled directly or indirectly through the sodium ion.