OSG logo
OSG logo
Contact
PAThPelican PlatformIRIS-HEP
All projects
OSPool Project

Duke_Singh

Principal Investigator

Rohit Singh

Organization

Duke University

Field of Science

Computational Biology

Description

Understanding the kinetics of drug-target interactions is important for designing therapeutics with desirable pharmacological profiles. Current experimental and simulation methods for studying ligand residence time are expensive and low-throughput. We seek to model ligand residence time for numerous systems using molecular dynamics simulations and distill this information into a machine learning predictive model that can be applied to high-throughput screening and optimization. Lab website: https://singhlab.net/.

83

Jobs Ran

128

CPU Core Hours

16

Contributing Institutions

163

OSDF Objects Transferred

245 GB

OSDF Bytes Transferred

Contributing Institutions

Jobs by Institution
  • Montana State University — 43 (51.8%)
  • University of Missouri — 10 (12.0%)
  • University of Wisconsin–Madison — 7 (8.4%)
  • Kansas State University — 4 (4.8%)
  • Clemson University — 3 (3.6%)
  • University of Chicago — 3 (3.6%)
  • University of Wisconsin–Milwaukee — 2 (2.4%)
  • Pennsylvania State University — 2 (2.4%)
  • Swarthmore College — 2 (2.4%)
  • Franklin & Marshall College — 1 (1.2%)
  • Lafayette College — 1 (1.2%)
  • Langston University — 1 (1.2%)
  • University of Alabama — 1 (1.2%)
  • University of California, Merced — 1 (1.2%)
  • University of Hawaii System — 1 (1.2%)
  • Other — 1 (1.2%)
Map of Contributing Institutions