Molecular dynamics simulations of biomacromolecular systems

Abstract

Topics to be discussed include: Advances in the methods for Mol. Dynamics (MD) Simulations of Biomacromol. systems including: 1.) Complete Sampling methods for in silico predictions of 3D structures for G-Protein Coupled Receptors (GPCRs) (GEnSeMBLE) and 2.) Complete Sampling methods for in silico predictions of binding sites to proteins (DarwinDock). Applications to GPCRs including: 1.) Providing at. level detail to cryo-EM structures, with application to the μ opioid GPRC-GProtein-agonist complex and 2.) The mechanism by which agonist, G-Protein, and GPCR lead to G-Protein signaling with applications to:. A. μ opioid GPRC,. B. β2 adrenergic GPCR,. C. SST5 somatostatin GPCR,. D. κ-opioid GPCR,. E. Tas2R4 bitter taste GPCR, and,. F. Tas1R2:1R3 heterodimer sweet taste GPCR. Applications to non-GPCR systems: 1.) The new generation of programmable smart drugs for gene expression activated cell selective RNAi therapy: Conditionally activated siRNAs and 2.) The MD simulations for validating the structural mechanism underlying the Catchbond concept for TCR-pMHC activation.

Additional details