Research Expertise:

• Iterative phasing for solution scattering: We develop algorithms that solve the phase problem for solution scattering. This provides 3D electron density maps from the 1D solution scattering profiles, giving insights into particle shape at low-resolution.
• Serial crystallography: Serial crystallography is a type of X-ray crystallography technique that uses X-rays to take diffraction snapshots of hundreds of thousands of microcrystals in succession to build up a complete 3D diffraction pattern. This technique is most often done with X-ray free electron lasers, but can also be done with synchrotrons. We often perform serial crystallography experiments for both soluble and membrane proteins. This is one of the few approaches that is capable of determining the high-resolution structures of membrane proteins and is amenable to time-resolved studies.
• Solution Scattering: We use solution scattering to probe the low-resolution structure of macromolecules in aqueous solution. These data are highly complementary to other structural techniques that provide high-resolution data such as X-ray crystallography, NMR and cryoEM.
• Time-resolved X-ray scattering: We use ultrafast time-resolved X-ray scattering with X-ray free electron lasers to probe the dynamic motions of biological macromolecules. Currently we study visual rhodopsin, the core light sensing protein triggering the process of vision in humans.
• X-ray crystallography: We routinely employ X-ray crystallography for probing the atomic scale 3D structures of biological macromolecules. We use high-throughput crystallization screening, optimization and X-ray diffraction at synchrotrons and XFELs.
• XFEL Data Reduction and Analysis: We develop algorithms for data reduction of large data sets (>100 TB) generated by X-ray free electron lasers for both serial crystallography and solution scattering. We regularly provide data analysis support to dozens of research groups (internal and external to BioXFEL), including data reduction, analysis, modeling and interpretation.

Research Centers:

• Center for Computational Research (CCR)

UB 2020 Strategic Strengths:

• Molecular Recognition in Biological Systems and Bioinformatics

Grants and Sponsored Research:

• October 2013–September 2023
  Biology with X-ray free electron lasers
  National Science Foundation
  Role: Co-Investigator
  $44,563,810
• August 2019–July 2023
  High-resolution molecular recognition of ligands using solution X-ray scattering
  National Institutes of Health
  Role: Principal Investigator
  $1,333,637
• November 2019–October 2022
  Mid-scale RI-1 (M1:DP): Compact X-ray Free-Electron Laser Project
  National Science Foundation
  Role: Contributor
  $4,765,713
• May 2020–July 2021
  MRI: Acquisition of a femtosecond laser system for time-resolved studies using CXLS
  National Science Foundation
  Role: Contributor
  
• August 2018–July 2021
  Light-Induced Protein Quake of Visual Rhodopsin Investigated by Femtosecond Time-Resolved X-Ray Scattering
  National Science Foundation
  Role: Co-Principal Investigator
  $800,000
• May 2020
  RAPID: High-resolution structure determination of Coronavirus ligands by high-throughput WAXS
  National Science Foundation
  Role: Co-Principal Investigator
  $200,000

Patents:

• DENSS DENSS (DENsity from Solution Scattering) is a software program for calculating 3D density maps from solution scattering data