Title

Steered Molecular Dynamics Design

Poster Number

19

Lead Author Major

Biological Sciences

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

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Apr 30th, 1:30 AM Apr 30th, 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.