Špačková, Nad'a, Trošanová, Zuzana, Šebesta, Filip, Jansen, Séverine, Burda, Jaroslav V., Srb, Pavel, Zachrdla, Milan, Žídek, Lukáš, Kozelka, Jiří (2018) Protein environment affects the water–tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants. Physical Chemistry Chemical Physics, 20 (18). 12664-12677 doi:10.1039/c7cp08623g

See Also

These are possibly similar items as determined by title/reference text matching only.

	Šebesta, Filip, Šebera, Jakub, Sychrovský, Vladimír, Tanaka, Yoshiyuki, Burda, Jaroslav V. (2020) QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH. Journal of Computational Chemistry, 41 (16) 1509-1520 doi:10.1002/jcc.26194
	Říha, Milan; Munzarová, Markéta; Burda, Jaroslav V. (2025) Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study. The Journal of Chemical Physics, 162 (21). doi:10.1063/5.0268731
	Pederzoli, Marek, Sobek, Lukáš, Brabec, Jiří, Kowalski, Karol, Cwiklik, Lukasz, Pittner, Jiří (2014) Fluorescence of PRODAN in water: A computational QM/MM MD study. Chemical Physics Letters, 597. 57-62 doi:10.1016/j.cplett.2014.02.031
	Kubáň, Vojtěch, Srb, Pavel, Štégnerová, Hana, Padrta, Petr, Zachrdla, Milan, Jaseňáková, Zuzana, Šanderová, Hana, Vítovská, Dragana, Krásný, Libor, Koval’, Tomáš, Dohnálek, Jan, Ziemska-Legiecka, Joanna, Grynberg, Marcin, Jarnot, Patryk, Gruca, Aleksandra, Jensen, Malene Ringkjøbing, Blackledge, Martin, Žídek, Lukáš (2019) Quantitative Conformational Analysis of Functionally Important Electrostatic Interactions in the Intrinsically Disordered Region of Delta Subunit of Bacterial RNA Polymerase. Journal Of The American Chemical Society, 141 (42) 16817-16828 doi:10.1021/jacs.9b07837
	Šebesta, Filip, Burda, Jaroslav V. (2018) Interactions of Ascorbic Acid with Satraplatin and its trans Analog JM576: DFT Computational Study. European Journal of Inorganic Chemistry, 2018 (13) 1481-1491 doi:10.1002/ejic.201701334
	Šebesta, Filip, Nguen, Man Thi Hong, Munzarová, Markéta, Burda, Jaroslav V. (2025) pH control of the reaction mechanism: interactions of the Au(i)-NHC complex with thioredoxin reductase (modeled by cysteine and selenocysteine); ab initio and DFT calculations. Physical Chemistry Chemical Physics, 27 (13). doi:10.1039/d4cp04386c
	Šebesta, Filip, Baxová, Katarína, Burda, Jaroslav V. (2018) Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives, and Ascorbic Acid: A Computational Study. Inorganic Chemistry, 57 (3) 951-962 doi:10.1021/acs.inorgchem.7b01894
	Futera, Zdeněk, Burda, Jaroslav V. (2014) Reaction mechanism of Ru(II) piano‐stool complexes: Umbrella sampling QM/MM MD study. Journal of Computational Chemistry, 35 (19). 1446-1456 doi:10.1002/jcc.23639
	Ghadari, Rahim (2016) A study on the interactions of amino acids with nitrogen doped graphene; docking, MD simulation, and QM/MM studies. Physical Chemistry Chemical Physics, 18 (6). 4352-4361 doi:10.1039/c5cp06734k
	Sychrovský, Vladimír, Schneider, Bohdan, Hobza, Pavel, Žídek, Lukáš, Sklenář, Vladimír (2003) The effect of water on NMR spin–spin couplings in DNA: Improvement of calculated values by application of two solvent models. Physical Chemistry Chemical Physics, 5 (4). 734pp. doi:10.1039/b210553e
	Futera, Zdeněk, Platts, James A., Burda, Jaroslav V. (2012) Binding of piano-stool Ru(II) complexes to DNA; QM/MM study. Journal of Computational Chemistry, 33 (26). 2092-2101 doi:10.1002/jcc.23045