Zeke Piskulich
Postdoctoral Associate
Raritan, New Jersey, United States
Summary
👤
Senior🎓
Top SchoolZeke Piskulich is a postdoctoral computational chemist with over a decade of experience developing and deploying atomistic simulation methods, specializing in molecular dynamics, DFT, and alchemical free energy calculations for drug-target binding. He combines deep software engineering skills (C++, Fortran, Python, MPI, OpenMP) with extensive HPC practice, having run large-scale AIMD and free-energy workflows on national supercomputers and cloud platforms. At Rutgers and in industry collaborations he has contributed to AmberTools releases, built ML-potential training databases, and created reproducible tutorial architectures for free-energy workflows. His research produced novel algorithms for derivatives of transport properties and practical advances reconciling experimental NMR and pump-probe anisotropy measures of water dynamics. An NSF GRFP and Lindau alum who mentors students regularly, he bridges academic rigor and industrial drug-discovery needs while shipping production-ready simulation infrastructure.
9 years of coding experience
11 years of employment as a software developer
University of KansasInternational Baccalaureate Diploma and High School Diploma, International Baccalaureate Diploma and High School Diploma at International Academy of Bloomfield HillsUniversity of Missouri
English, Spanish
Stackoverflow
1reputation
0reached
0answers
0questions
Github Skills (21)
monte-carlo6
open-science4
lammps4
gis3
chemistry3
cuda3
docking3
simulation3
openmp3
molecular-simulation3
simulations3
geospatial2
rdkit2
parallel2
osgeo2
Programming languages (4)
Github contributions (5)
piskuliche/simple_field_code
Oct 2023 - Oct 2024
Contributions:1 release, 164 pushes, 2 branches in 1 year
piskuliche/Direct_Calculation_Fluctuations
Nov 2017 - Feb 2021
Contributions:2 releases, 203 pushes, 8 branches in 3 years 3 months
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