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Hubertus van Dam

COVID-19
Pharmaceuticals (Therapeutics)
Other Modeling and Simulation
Medical-Related AI and Data Analytics
Discovery Research

About

Title: HPC Application Architect


Expertise:

  • Docking
  • Molecular dynamics
  • Density Functional Theory Code Development
  • Parallel programming (GNU parallel, MPI, OpenMP, PGAS models, etc.)


Hubertus (Huub) van Dam is a computational chemist with expertise in docking and molecular dynamics simulations. In prior work he has collaborated on improving the accuracy of docking calculations by using ab-initio molecular potentials for the electrostatic part of docking scores (DOI: 10.1063/1.2793399). He is currently supporting the National Virtual Biotechnology Laboratory (NVBL) effort to find COVID-19 drug candidates using Autodock 4.2, Dock 6 and DeepDriveMD. He also has extensive expertise in writing and supporting large parallel quantum chemistry packages. Currently, he serves as Testing and Assessment Task Lead on the Exascale Computing Project’s NWChemEx effort. NWChemEx is providing a community infrastructure for computational chemistry that takes full advantage of exascale computing technologies.