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Mohammad Mehdi Ghahremanpour
Mohammad Mehdi Ghahremanpour
Verified email at yale.edu - Homepage
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Cited by
Year
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
1222020
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
872021
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), 114305, 2016
612016
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
592014
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
462018
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), 01B620, 2011
302011
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
292018
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 (5), 2528-2541, 2015
252015
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 (10), 829-841, 2010
252010
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
222018
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
202018
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
162013
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
132020
Alexandria Library [Data set]
MM Ghahremanpour, PJ van Maaren, D Van der Spoel
Zenodo. https://doi. org/10.5281/zenodo 1170597, 2017
72017
Sci. Data 5, 180062 (2018)
MM Ghahremanpour, PJ Van Maaren, D Van Der Spoel
62018
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
62010
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), 084503, 2020
32020
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
32020
Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density
MM Ghahremanpour
Acta Universitatis Upsaliensis, 2019
22019
The effect of structural parameters and positive charge distance on the interaction free energy of antimicrobial peptides with membrane surface
MM Ghahremanpour, S Sardari
Journal of Biomolecular Structure and Dynamics 33 (3), 502-512, 2015
22015
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Articles 1–20