Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session R63: Physics of Proteins and Nucleic Acids I: Structures, Dynamics, Interactions, and Energetics
8:00 AM–11:00 AM,
Thursday, March 7, 2019
BCEC
Room: 259A
Sponsoring
Units:
DBIO DPOLY
Chair: Huan-Xiang Zhou, Florida State University
Abstract: R63.00008 : Inferring protein dynamics through experiment and simulation: collective modes from atomic trajectories
9:48 AM–10:00 AM
Presenter:
Lauren McGough
(Center for Physics of Evolving Systems and Department of Biochemistry and Molecular Biology, University of Chicago)
Authors:
Lauren McGough
(Center for Physics of Evolving Systems and Department of Biochemistry and Molecular Biology, University of Chicago)
Rama Ranganathan
(Center for Physics of Evolving Systems and Department of Biochemistry and Molecular Biology, University of Chicago)
One approach to studying intramolecular fluctuations is computational simulation of atomic trajectories. Recent advances in experimental protein dynamics open up the ability to test, validate, and possibly improve the process of molecular simulation through direct comparisons between prediction and data. We describe two such comparative analyses using data from X-ray diffraction studies reporting electric field-stimulated excited state motions and evolutionarily conserved room-temperature conformational fluctuations. The goal is then to use both simulation and experiment to infer the effective variables describing functional, collective motions in proteins. This work initiates a path towards understanding the physics of protein function and evolution.
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