Mohammad Soroush Barhaghi
I work as a postdoctoral researcher and scientific programmer in the
Theoretical and Computational Biophysics Group at the
Beckman Institute for Advanced Science and Technology at the
University of Illinois at Urbana-Champaign.
During my Ph.D. I worked on a Monte Carlo simulation software, GOMC.
I developed and implemented various Monte Carlo techniques and functionalities.
Home Department: Beckman Institute for Advanced Science and Technology.
Office Address: 3143 Beckman Institute, 405 N. Mathews Avenue, Urbana, Illinois 61801.
Office Phone: 217-244-2905
Email Address: msoroush@illinois.edu
Education
- Ph.D. in Chemical Engineering: Wayne State University, Detroit, MI, USA. (2019)
- M.S. in Computer Science: Wayne State University, Detroit, MI, USA. (2019)
- B.S. in Chemical Engineering: University of Tehran, Tehran, Iran. (2012)
Research Interests
- Free energy methods/calculations
- Force field development
- Monte Carlo methods/simulations
- Monte Carlo advanced sampling techniques
- Molecular Dynamics methods/simulation
- Hybrid Monte Carlo/Molecular Dynamics simulations
Current Projects
- Implement Dispersion-PME into NAMD
- Develop physical validation test suite for NAMD
- Develop software to perform Hybrid MC/MD simulations, using GOMC for MC and NAMD for MD simulations
- Port features and functionalities of GPU accelerated NAMD (NAMD 2.x) into GPU resident NAMD (NAMD 3)
Publications
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py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD;
M. Soroush Barhaghi, B. Crawford, G. Schwing, D. Hardy, J. stone, L. Schwiebert, J. Potoff, E. Tajkhorshid. Journal of Chemical Theory and Computation, 2022 XX, XXXX.
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Update 2.70 to "GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids";
Y. Nejahi, M. Soroush Barhaghi, G. Schwing, L. Schwiebert, J. Potoff. SoftwareX, 2021 13, 100627.
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Effect of fluorination on the partitioning of alcohols;
M. Soroush Barhaghi, C. Luyet, J. J. Potoff, Molecular Physics, 2019, 117, 3827-3839.
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Prediction of phase equilibria and Gibbs free energies of transfer using molecular exchange Monte Carlo in the Gibbs ensemble;
M. Soroush Barhaghi, J. J. Potoff, Fluid Phase Equilibria, 2019, 486, 106-118.
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Histogram-free reweighting with grand canonical Monte Carlo: Post-simulation optimization of non-bonded potentials for phase equilibria;
R. A. Messerly, M. Soroush Barhaghi, J. J. Potoff, M.R. Shirts, Journal of Chemical & Engineering Data, 2019, 64, 3701-3717.
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GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids;
Y. Nejahi, M. Soroush Barhaghi, J. Mick, B. Jackman, K. Rushaidat, Y. Li, L. Schwiebert, J. J. Potoff, SoftwareX, 2019, 9, 20-27.
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Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations;
M. Soroush Barhaghi, K. Torabi, Y. Nejahi, L. Schwiebert, J. J. Potoff, The Journal of chemical physics, 2018, 149, 072318.
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Optimised Mie potentials for phase equilibria: application to alkynes;
M. Soroush Barhaghi, J. R. Mick, J. J. Potoff, Molecular Physics, 2017, 115, 1378-1388.
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Optimized Mie potentials for phase equilibria: Application to branched alkanes;
J. R. Mick, M. Soroush Barhaghi, B. Jackman, L. Schwiebert, J. J. Potoff, Journal of Chemical & Engineering Data, 2017, 62, 1806-1818.
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Prediction of radon-222 phase behavior by Monte Carlo simulation;
J. R. Mick, M. Soroush Barhaghi, J. J. Potoff, Journal of Chemical & Engineering Data, 2016, 61, 1625-1631.
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Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes;
J. R. Mick, M. Soroush Barhaghi, B. Jackman, K. Rushaidat, L. Schwiebert, J. J. Potoff, The Journal of chemical physics, 2015, 143, 114504.
