Soft Condensed Matter & Physics of Living Systems Seminar

Event Details
  • Date/Time:
    • Tuesday April 23, 2019
      3:00 pm - 4:00 pm
  • Location: Klaus Advanced Computing Building, Room 1116 East, 266 Ferst Drive Atlanta, GA 30332-0765
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James (JC) Gumbart - Associate Professor

(404) 385-0797



Summary Sentence: Join the School of Physics as they present their Soft Condensed Matter & Physics of Living Systems featuring guest speaker Donald Hamelberg.

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  • Donald Hamelberg Donald Hamelberg

Mapping Allosteric Communication Pathways in Protein Conformational Ensembles

Donald Hamelberg - Professor Georgia State University



Detailed understanding of how conformational dynamics orchestrates function in allosteric regulation of recognition and catalysis at atomic resolution remains ambiguous. The three dimensional structure of protein is not always adequate to provide a complete understanding of protein function. We use atomistic molecular dynamics simulations to complement experiments to understand how protein conformational dynamics are coupled to allosteric function. We analyze multi-dimensional simulation trajectories by mapping key dynamical features within individual macrostates as residue-residue contacts.

In this talk, we will discuss computational studies and evolutionary analysis of members of a ubiquitous family of enzymes that regulate many sub-cellular processes. The effects of distal mutations and substrate binding are observed at locations far beyond the mutation and binding sites, implying their importance in allostery. The results provide insights into the general interplay between enzyme conformational dynamics and catalysis from an atomistic perspective that have implications for structure-based drug design and protein engineering.

Additional Information

In Campus Calendar

Georgia Tech Materials Institute

Invited Audience
Faculty/Staff, Public, Undergraduate students
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  • Created By: Farlenthia Walker
  • Workflow Status: Published
  • Created On: Apr 18, 2019 - 8:43am
  • Last Updated: Apr 22, 2019 - 10:30am