CHARMM36m: an improved force field for folded and intrinsically disordered proteins J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL De Groot, ... Nature methods 14 (1), 71-73, 2017 | 4281 | 2017 |
Crowding in cellular environments at an atomistic level from computer simulations M Feig, I Yu, P Wang, G Nawrocki, Y Sugita The Journal of Physical Chemistry B 121 (34), 8009-8025, 2017 | 163 | 2017 |
Slow-down in diffusion in crowded protein solutions correlates with transient cluster formation G Nawrocki, P Wang, I Yu, Y Sugita, M Feig The Journal of Physical Chemistry B 121 (49), 11072-11084, 2017 | 109 | 2017 |
Grubmü ller H, MacKerell AD. 2017. CHARMM36m: an improved force field for folded and intrinsically disordered proteins J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL De Groot Nature methods 14 (1), 71-73, 0 | 63 | |
Amino acids and proteins at ZnO–water interfaces in molecular dynamics simulations G Nawrocki, M Cieplak Physical Chemistry Chemical Physics 15 (32), 13628-13636, 2013 | 52 | 2013 |
Clustering and dynamics of crowded proteins near membranes and their influence on membrane bending G Nawrocki, W Im, Y Sugita, M Feig Proceedings of the National Academy of Sciences 116 (49), 24562-24567, 2019 | 51 | 2019 |
Effect of protein–protein interactions and solvent viscosity on the rotational diffusion of proteins in crowded environments G Nawrocki, A Karaboga, Y Sugita, M Feig Physical Chemistry Chemical Physics 21 (2), 876-883, 2019 | 50 | 2019 |
Aqueous amino acids and proteins near the surface of gold in hydrophilic and hydrophobic force fields G Nawrocki, M Cieplak The Journal of Physical Chemistry C 118 (24), 12929-12943, 2014 | 45 | 2014 |
Charge-driven condensation of RNA and proteins suggests broad role of phase separation in cytoplasmic environments B Dutagaci, G Nawrocki, J Goodluck, AA Ashkarran, CG Hoogstraten, ... Elife 10, e64004, 2021 | 40 | 2021 |
Challenges and opportunities in connecting simulations with experiments via molecular dynamics of cellular environments M Feig, G Nawrocki, I Yu, P Wang, Y Sugita Journal of Physics: Conference Series 1036 (1), 012010, 2018 | 27 | 2018 |
Structural aspects of the antioxidant activity of lutein in a model of photoreceptor membranes A Wisniewska-Becker, G Nawrocki, M Duda, WK Subczynski Acta Biochimica Polonica 59 (1), 119, 2012 | 27 | 2012 |
Reduced efficacy of a Src kinase inhibitor in crowded protein solution K Kasahara, S Re, G Nawrocki, H Oshima, C Mishima-Tsumagari, ... Nature communications 12 (1), 4099, 2021 | 25 | 2021 |
Accurate determination of solvation free energies of neutral organic compounds from first principles L Pereyaslavets, G Kamath, O Butin, A Illarionov, M Olevanov, I Kurnikov, ... Nature communications 13 (1), 414, 2022 | 19 | 2022 |
Interactions of aqueous amino acids and proteins with the (110) surface of ZnS in molecular dynamics simulations G Nawrocki, M Cieplak The Journal of Chemical Physics 140 (9), 2014 | 18 | 2014 |
Peptide recognition capabilities of cellulose in molecular dynamics simulations G Nawrocki, PA Cazade, D Thompson, M Cieplak The Journal of Physical Chemistry C 119 (43), 24404-24416, 2015 | 16 | 2015 |
Intramolecular diffusion in α-synuclein: It depends on how you measure it J Woodard, KR Srivastava, G Rahamim, A Grupi, S Hogan, DJ Witalka, ... Biophysical journal 115 (7), 1190-1199, 2018 | 12 | 2018 |
Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions A Illarionov, S Sakipov, L Pereyaslavets, IV Kurnikov, G Kamath, O Butin, ... Journal of the American Chemical Society 145 (43), 23620-23629, 2023 | 9 | 2023 |
Protein–Ligand Binding Free-Energy Calculations with ARROW─ A Purely First-Principles Parameterized Polarizable Force Field G Nawrocki, I Leontyev, S Sakipov, M Darkhovskiy, I Kurnikov, ... Journal of Chemical Theory and Computation 18 (12), 7751-7763, 2022 | 7 | 2022 |
Molecular Dynamics Simulations of Rhodamine B Zwitterion Diffusion in Polyelectrolyte Solutions PK Walhout, Z He, B Dutagaci, G Nawrocki, M Feig The Journal of Physical Chemistry B 126 (48), 10256-10272, 2022 | 5 | 2022 |
Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties IV Kurnikov, L Pereyaslavets, G Kamath, SN Sakipov, E Voronina, O Butin, ... Journal of Chemical Theory and Computation, 2024 | | 2024 |