2018
Gutten, O.; Bím, D.; Rezác, J.; Rulíšek, L.:
Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
Journal of Chemical Information and Modeling 58: 48-60, 2018.
Andris, E.; Andrikopoulos, P. C.; Schulz, J.; Turek, J.; Ružicka, A.; Roithová, J.; Rulíšek, L.:
Aurophilic Interactions in [(L)AuCl]…[(L’)AuCl] Dimers: Calibration by Experiment and Theory.
Journal of the American Chemical Society 140: 2316-2325, 2018.
Rezác, J.; Bím, D.; Gutten, O.; Rulíšek, L.:
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
Journal of Chemical Theory and Computation 14: 1254-1266, 2018.
Bím, D.; Rulíšek, L.; Srnec, M.:
Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Nonheme Iron Species.
Journal of Physical Chemistry C 122: 10773-10782, 2018.
Nguyen, H. T. H.; Andrikopoulos, P. C.; Rulíšek, L.; Shaffer, C. J.; Turecek, F.:
Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase.
Journal of American Society for Mass Spectrometry 29: 1706-1720, 2018.
Dang, A.; Shaffer, C. J.; Bím, D.; Lawler, J.; Lesslie, M.; Ryzhov, V.; Tureček, F.:
Near-UV Water Splitting by Cu, Ni, and Co Complexes in the Gas Phase.
Journal of Physical Chemistry C 122: 2069-2078, 2018.
Bím, D.; Maldonado-Domínguez, M.; Rulíšek, L.; Srnec, M.:
Beyond the Classsical Thermodynamic Contributions to H-Atom Abstraction Reactivity.
Proceedings of the National Academy of Sciences of the United States of America : 2018, in press.
Culka, M.; Galgonek, J.; Vymetal, J.; Vondrášek, J.; Rulíšek, L.:
Towards Ab Initio Protein Folding: Inherent Secondary Structure Propensity of Short Peptides from the Bioinformatics and Quantum-Chemical Perspective.
2018, submitted.
Barinka, C.; Nováková, Z.; Hin, N.; Bím, D.; Ferraris, D. V.; Duvall, B; Tsukamoto, R.; Budešínský, M.; Motlová, L; Rojas, C.; Slusher, B. S.; Rokob, T. A.; Rulíšek, L.; Tsukamoto, T.:
Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors.
2018, submitted.
Bruža, Z.; Kratochvíl, J.; Harvey, J. N.; Rulíšek, L.; Nováková, L.; Kuneš, J.; Kocovský, P.; Pour, M.:
Multisubstituted Pyranones via an Unusual, Pd(0)-Catalyzed Allylic Isomerization: The Key Role of Stereoelectronic Effects.
2018, submitted.