Abhishek Singahroy, Associate Professor, School of Molecular Sciences, Arizona State University, Tempe, AZ, will give a talk on "Inverting Biophysics: From Function to Ensembles."

This seminar will also be available by Zoom. Zoom link: 

https://gc-cuny.zoom.us/j/94024012553?pwd=xDR4XaFkbkVaWIRCvbLjQCY20HKXR…

Meeting ID: 940 2401 2553      Passcode: ASRC=CCNY

Please note: 

* Full names must be used to be admitted to the Zoom meeting.

* The Zoom meeting will be closed and locked at 12:15 p.m., and no one will be able to enter the meeting after that time.

ABSTRACT

Most of computational biology is predicated upon the sequence → structure → function → phenotype paradigm. Thanks to artificial intelligence and the availability of data at various scales, researchers have been trying to bridge gaps between the different tiers of this process, starting from the age-old genotype–phenotype modeling to
CASP and Alphafold’s sequence-structure up to recent attempts to go from sequence to ensemble. However, physical causality is often missing in the traditional bioinformatic models, thus far sidelining the AIdriven advances only to predictions of the forward direction.

The lecture will introduce physical ideas to conceive generative models that backmap phenotypes down to an ensemble of structures and sequences. For example, leveraging our work on modeling the diffusion of charge carriers in bioenergetic membranes, we computed the mechanism of chemokine binding to the Oxford CovidVaccine. With AstraZenaca, we computationally redesigned the adenovirus vector to prevent potential clotting disorders. Using Google's inception network algorithm, we invert this immune recognition function into a generalizable learning strategy of electrostatic structures across proteins. We are now using this electrostatic network to study disease association in patients, as well as design peptide therapeutics, and search of hidden toxins, covering the entire human proteome, generalizing the molecular function-to-ensemble paradigm.