| Potent noncovalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug perampanel guided by free energy perturbation calculations CH Zhang, EA Stone, M Deshmukh, JA Ippolito, MM Ghahremanpour, ... ACS central science 7 (3), 467-475, 2021 | 214 | 2021 |
| Identification of 14 known drugs as inhibitors of the main protease of SARS-CoV-2 MM Ghahremanpour, J Tirado-Rives, M Deshmukh, JA Ippolito, ... ACS medicinal chemistry letters 11 (12), 2526-2533, 2020 | 198 | 2020 |
| Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity MM Ghahremanpour, PJ Van Maaren, JC Ditz, R Lindh, D Van der Spoel The Journal of Chemical Physics 145 (11), 2016 | 79 | 2016 |
| MemBuilder: a web-based graphical interface to build heterogeneously mixed membrane bilayers for the GROMACS biomolecular simulation program MM Ghahremanpour, SS Arab, SB Aghazadeh, J Zhang, D van der Spoel Bioinformatics 30 (3), 439-441, 2014 | 65 | 2014 |
| The Alexandria library, a quantum-chemical database of molecular properties for force field development MM Ghahremanpour, PJ Van Maaren, D Van Der Spoel Scientific data 5 (1), 1-10, 2018 | 60 | 2018 |
| Phase-transferable force field for alkali halides MM Walz, MM Ghahremanpour, PJ Van Maaren, D Van der Spoel Journal of chemical theory and computation 14 (11), 5933-5948, 2018 | 43 | 2018 |
| Theoretical infrared spectra: quantitative similarity measures and force fields H Henschel, AT Andersson, W Jespers, M Mehdi Ghahremanpour, ... Journal of Chemical Theory and Computation 16 (5), 3307-3315, 2020 | 39 | 2020 |
| Effects of osmolytes on the helical conformation of model peptide: molecular dynamics simulation F Mehrnejad, MM Ghahremanpour, M Khadem-Maaref, F Doustdar The Journal of chemical physics 134 (3), 2011 | 35 | 2011 |
| Small molecule thermochemistry: a tool for empirical force field development D Van der Spoel, MM Ghahremanpour, JA Lemkul The Journal of Physical Chemistry A 122 (45), 8982-8988, 2018 | 32 | 2018 |
| Enhancement of Thermostability and Kinetic Efficiency of Aspergillus niger PhyA Phytase by Site-Directed Mutagenesis A Hesampour, SER Siadat, MA Malboobi, N Mohandesi, SS Arab, ... Applied biochemistry and biotechnology 175, 2528-2541, 2015 | 31 | 2015 |
| Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields MM Ghahremanpour, PJ van Maaren, C Caleman, GR Hutchison, ... Journal of chemical theory and computation 14 (11), 5553-5566, 2018 | 30 | 2018 |
| Mechanisms of amphipathic helical peptide denaturation by guanidinium chloride and urea: a molecular dynamics simulation study F Mehrnejad, M Khadem-Maaref, MM Ghahremanpour, F Doustdar Journal of computer-aided molecular design 24, 829-841, 2010 | 27 | 2010 |
| Interaction of Piscidin-1 with zwitterionic versus anionic membranes: A comparative molecular dynamics study A Rahmanpour, MM Ghahremanpour, F Mehrnejad, ME Moghaddam Journal of Biomolecular Structure and Dynamics 31 (12), 1393-1403, 2013 | 17 | 2013 |
| Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. ACS Cent. Sci … CH Zhang, EA Stone, M Deshmukh, JA Ippolito, MM Ghahremanpour, ... DOI: https://doi. org/10.1021/acscentsci. 1c00039. PMID: https://www. ncbi …, 0 | 9 | |
| Refinement of the optimized potentials for liquid simulations force field for thermodynamics and dynamics of liquid alkanes MM Ghahremanpour, J Tirado-Rives, WL Jorgensen The Journal of Physical Chemistry B 126 (31), 5896-5907, 2022 | 8 | 2022 |
| Alexandria Library [Data set] MM Ghahremanpour, PJ van Maaren, D Van der Spoel Zenodo 1004711, 5281, 2017 | 8 | 2017 |
| A potential for molecular simulation of compounds with linear moieties D Van der Spoel, H Henschel, PJ van Maaren, MM Ghahremanpour, ... The Journal of Chemical Physics 153 (8), 2020 | 6 | 2020 |
| Propagation of uncertainty in physicochemical data to force field predictions A Yildirim, MM Ghahremanpour, D Van der Spoel Physical Review Research 2 (3), 033277, 2020 | 6 | 2020 |
| Structural studies of SNARE complex and its interaction with complexin by molecular dynamics simulation MM Ghahremanpour, F Mehrnejad, ME Moghaddam Biopolymers: Original Research on Biomolecules 93 (6), 560-570, 2010 | 6 | 2010 |
| Sci. Data 5, 180062 (2018) MM Ghahremanpour, PJ Van Maaren, D Van Der Spoel | 5 | |
David van der SpoelProfessor of Biology, Uppsala UniversityVerified email at xray.bmc.uu.se
