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Molecular dynamics simulations of biomacromolecular systems

Goddard, William A. (2019) Molecular dynamics simulations of biomacromolecular systems. In: 74th Northwest Regional Meeting of the American Chemical Society, 16-19 June 2019, Portland, OR.

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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.

Item Type:Conference or Workshop Item (Paper)
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Goddard, William A.0000-0003-0097-5716
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20190708-150756164
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:96904
Deposited By: Tony Diaz
Deposited On:08 Jul 2019 22:22
Last Modified:03 Oct 2019 21:26

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