| Understanding ion conductance on a molecular level: an all-atom modeling of the bacterial porin OmpF S Pezeshki, C Chimerel, AN Bessonov, M Winterhalter, U Kleinekathöfer Biophysical journal 97 (7), 1898-1906, 2009 | 101 | 2009 |
| Transport at the nanoscale: temperature dependence of ion conductance C Chimerel, L Movileanu, S Pezeshki, M Winterhalter, U Kleinekathöfer European Biophysics Journal 38, 121-125, 2008 | 79 | 2008 |
| Comparing the temperature-dependent conductance of the two structurally similar E. coli porins OmpC and OmpF I Biró, S Pezeshki, H Weingart, M Winterhalter, U Kleinekathöfer Biophysical Journal 98 (9), 1830-1839, 2010 | 67 | 2010 |
| Recent developments in QM/MM methods towards open-boundary multi-scale simulations S Pezeshki, H Lin Molecular Simulation 41 (1-3), 168-189, 2015 | 63 | 2015 |
| Adaptive-partitioning QM/MM for molecular dynamics simulations: 4. Proton hopping in bulk water S Pezeshki, H Lin Journal of chemical theory and computation 11 (6), 2398-2411, 2015 | 56 | 2015 |
| Specific reaction path hamiltonian for proton transfer in water: reparameterized semiempirical models X Wu, W Thiel, S Pezeshki, H Lin Journal of Chemical Theory and Computation 9 (6), 2672-2686, 2013 | 52 | 2013 |
| Adaptive-partitioning redistributed charge and dipole schemes for QM/MM dynamics simulations: On-the-fly relocation of boundaries that pass through covalent bonds S Pezeshki, H Lin Journal of chemical theory and computation 7 (11), 3625-3634, 2011 | 50 | 2011 |
| Adaptive-partitioning QM/MM dynamics simulations: 3. Solvent molecules entering and leaving protein binding sites S Pezeshki, C Davis, A Heyden, H Lin Journal of Chemical Theory and Computation 10 (11), 4765-4776, 2014 | 45 | 2014 |
| Molecular dynamics simulations of ion solvation by flexible‐boundary QM/MM: on‐the‐fly partial charge transfer between QM and MM subsystems S Pezeshki, H Lin Journal of Computational Chemistry 35 (24), 1778-1788, 2014 | 26 | 2014 |
| QMMM H Lin, Y Zhang, S Pezeshki, A Duster, DG Truhlar University of Minnesota, 2017 | 17 | 2017 |
| Recent progress in adaptive-partitioning QM/MM methods for Born-Oppenheimer molecular dynamics S Pezeshki, H Lin Quantum modeling of complex molecular systems, 93-113, 2015 | 16 | 2015 |
| Charge transfer and polarization for chloride ions bound in ClC transport proteins: Natural bond orbital and energy decomposition analyses J Church, S Pezeshki, C Davis, H Lin The Journal of Physical Chemistry B 117 (50), 16029-16043, 2013 | 14 | 2013 |
| Shaping femtosecond coherent anti-Stokes Raman spectra using optimal control theory S Pezeshki, M Schreiber, U Kleinekathöfer Physical Chemistry Chemical Physics 10 (15), 2058-2066, 2008 | 12 | 2008 |
| QMMM 2018 H Lin, Y Zhang, S Pezeshki, B Wang, XP Wu, L Gagliardi, D Truhlar University of Minnesota: Minneapolis, MN, USA, 2018 | 9 | 2018 |
| QMMM, Version 1.4. 0. CO H Lin, Y Zhang, S Pezeshki, DG Truhlar University of Minnesota: Minneapolis, 2014 | 5 | 2014 |
| QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations H Lin, Y Zhang, S Pezeshki, AW Duster, B Wang, XP Wu, SW Zheng, ... Computer Physics Communications 295, 108987, 2024 | 4 | 2024 |
| Study of the translocation of chloride ions through Escherichia coli transporters using the combined QM/MM method C Davis, S Pezeshki, C Garza, H Lin ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 249, 2015 | | 2015 |
| Molecular dynamics by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems S Pezeshki, H Lin ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 249, 2015 | | 2015 |
| Adaptive-partitioning QM/MM dynamics simulations of proton transfer S Pezeshki, H Lin ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 249, 2015 | | 2015 |
| Combined QM/MM Study of the Translocation of Chloride Ions through Escherichia Coli Chloride Ion Transporters CR Davis, S Pezeshki, C Garza, H Lin Biophysical Journal 108 (2), 466a-467a, 2015 | | 2015 |
