| Mechanism and dynamics of fatty acid photodecarboxylase D Sorigué, K Hadjidemetriou, S Blangy, G Gotthard, A Bonvalet, ... Science 372 (6538), eabd5687, 2021 | 152 | 2021 |
| An overview of electrostatic free energy computations for solutions and proteins YL Lin, A Aleksandrov, T Simonson, B Roux Journal of chemical theory and computation 10 (7), 2690-2709, 2014 | 142 | 2014 |
| Additive CHARMM force field for naturally occurring modified ribonucleotides Y Xu, K Vanommeslaeghe, A Aleksandrov, AD MacKerell Jr, L Nilsson Journal of computational chemistry 37 (10), 896-912, 2016 | 95 | 2016 |
| Molecular dynamics simulations show that conformational selection governs the binding preferences of imatinib for several tyrosine kinases A Aleksandrov, T Simonson Journal of Biological Chemistry 285 (18), 13807-13815, 2010 | 92 | 2010 |
| Additive CHARMM36 force field for nonstandard amino acids A Croitoru, SJ Park, A Kumar, J Lee, W Im, AD MacKerell Jr, ... Journal of chemical theory and computation 17 (6), 3554-3570, 2021 | 78 | 2021 |
| Alchemical free energy simulations for biological complexes: powerful but temperamental… A Aleksandrov, D Thompson, T Simonson Journal of Molecular Recognition: An Interdisciplinary Journal 23 (2), 117-127, 2010 | 74 | 2010 |
| Protonation patterns in tetracycline: tet repressor recognition: simulations and experiments A Aleksandrov, J Proft, W Hinrichs, T Simonson ChemBioChem 8 (6), 675-685, 2007 | 53 | 2007 |
| Tet repressor induction by tetracycline: a molecular dynamics, continuum electrostatics, and crystallographic study A Aleksandrov, L Schuldt, W Hinrichs, T Simonson Journal of molecular biology 378 (4), 898-912, 2008 | 52 | 2008 |
| Insights into molecular plasticity in protein complexes from Trm9-Trm112 tRNA modifying enzyme crystal structure J Létoquart, N Van Tran, V Caroline, A Aleksandrov, N Lazar, ... Nucleic acids research 43 (22), 10989-11002, 2015 | 51 | 2015 |
| Nonantibiotic properties of tetracyclines: structural basis for inhibition of secretory phospholipase A2 D Dalm, GJ Palm, A Aleksandrov, T Simonson, W Hinrichs Journal of molecular biology 398 (1), 83-96, 2010 | 47 | 2010 |
| Molecular dynamics simulations of the 30S ribosomal subunit reveal a preferred tetracycline binding site A Aleksandrov, T Simonson Journal of the American Chemical Society 130 (4), 1114-1115, 2008 | 42 | 2008 |
| Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2 E Dubiez, A Aleksandrov, C Lazennec-Schurdevin, Y Mechulam, ... Nucleic acids research 43 (5), 2946-2957, 2015 | 37 | 2015 |
| Mechanism of activation of elongation factor Tu by ribosome: catalytic histidine activates GTP by protonation A Aleksandrov, M Field Rna 19 (9), 1218-1225, 2013 | 37 | 2013 |
| Sampling the conformational energy landscape of a hyperthermophilic protein by engineering key substitutions JP Colletier, A Aleksandrov, N Coquelle, S Mraihi, E Mendoza-Barberá, ... Molecular biology and evolution 29 (6), 1683-1694, 2012 | 36 | 2012 |
| Tetracycline-tet repressor binding specificity: insights from experiments and simulations A Aleksandrov, L Schuldt, W Hinrichs, T Simonson Biophysical journal 97 (10), 2829-2838, 2009 | 35 | 2009 |
| A molecular mechanics model for imatinib and imatinib: kinase binding A Aleksandrov, T Simonson Journal of computational chemistry 31 (7), 1550-1560, 2010 | 33 | 2010 |
| Molecular mechanics models for tetracycline analogs A Aleksandrov, T Simonson Journal of computational chemistry 30 (2), 243-255, 2009 | 33 | 2009 |
| A molecular mechanics model for flavins A Aleksandrov Journal of Computational Chemistry 40 (32), 2834-2842, 2019 | 31 | 2019 |
| Predicting the acid/base behavior of proteins: a constant-pH Monte Carlo approach with generalized born solvent A Aleksandrov, S Polydorides, G Archontis, T Simonson The Journal of Physical Chemistry B 114 (32), 10634-10648, 2010 | 30 | 2010 |
| Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study EE Zvereva, S Grimme, SA Katsyuba, VV Ermolaev, DA Arkhipova, N Yan, ... Physical Chemistry Chemical Physics 16 (38), 20672-20680, 2014 | 28 | 2014 |
