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Biomolecular Simulations Group

Research in Biomolecular Simulations Group (Moradi Lab) is centered around two inter-related questions: (i) how do proteins function by changing their conformation and undergoing concerted motions? and (ii) how can we simulate these functionally important conformational changes at an atomic level?

We develop and employ Molecular Dynamics (MD) based enhanced sampling techniques to tackle both problems. Answering these questions would shed light on the structure-function relationships in proteins, and could improve our understanding of disease at a molecular level. We attempt to narrow the gap between the state-of-the-art computational methodologies and biologically/biomedically relevant applications.

We are particularly interested in the study of large-scale conformational changes of proteins such as those involved in membrane transport and signal transduction. A novel combination of nonequilibrium and equilibrium MD based techniques are employed to reconstruct the slow biomolecular processes such as inward- to outward-facing structural transition of membrane transporters at an atomic level.

Thermodynamic Cycle

Lab News:

May 9, 2017 - Moradi's collaborative work with the UIUC team makes it to the headline of Oak Ridge Leadership Computing Facility (OLCF) website: Assembling Life’s Molecular Motor.
Jan 13, 2017 - Arkansas Newswire Headline: U of A chemist develops new theory for explaining the function of proteins.
Jan 6, 2017 - Thomas Harkey receives an Honors College Research Grant for the Spring and Fall 2017 terms.
Dec 13, 2016 - Research conducted in Moradi Lab on the GkPOT transporter and the limitations of molecular dynamics appears in J. Phys. Chem. B.
Dec 9, 2016 - Dr Moradi coauthors a paper on chemomechanical couplings in V–type ATPases, published in J. Am. Chem. Soc.
Nov 18, 2016 - Dr Moradi's paper appears in the Journal of Physical Chemistry Letters: Effective Riemannian Diffusion Model for Conformational Dynamics of Biomolecular Systems.
Arkansas Newswire Headline
Riemannian Conformational Space
Nov 1, 2016 - Moradi Lab is awarded 460,000 MDUs on molecular dynamics specialized supercomputer Anton 2, housed at the Pittsburgh Supercomputing Center. 52 research labs across the US have been awarded access to Anton in this cycle.
Oct 22, 2016 - Mitchell Benton and Reid Shelton present posters at the 2016 Conference for Arkansas IDeA Network of Biomedical Research Excellence (INBRE).
Sep 19, 2016 - Hamid Tabari joins the lab as a graduate student in CEMB program.
Jun 2, 2016 - Moradi Lab (and 10 other labs across the US) are awarded access to Blue Waters supercomputer at University of Illinois by Great Lake Consortium for Petascale Computation (GLCPC).
May 18, 2016 - Mitchell Benton receives an Honors College Research Grant for the Summer and Fall 2016 terms.
Apr 19, 2016 - Dr Jeevapani Hettige joins the lab as a postdoctoral fellow.
Feb 1, 2016 - Dr Kalyan Immadisetty joins the lab as a postdoctoral fellow.
Nov 7, 2015 - Dr Moradi gives an invited talk at the Joint Southeastern/Southwest ACS Regional Meeting, Memphis, TN.
Sep 29, 2015 - Dr Moradi's recent paper was published in Nature Communications.
In this work, an entire transport process is, for the first time, reconstructed at an atomic level and characterized thermodynamically.
Copyright © 2015, Biomolecular Simulations Group, Department of Chemistry and Biochemistry, University of Arkansas.
These materials are not endorsed, approved, sponsored, or provided by or on behalf of the University of Arkansas, Fayetteville.
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