MDMM 2018 is the eighth conference in the MDMM series. This interdisciplinary meeting will be devoted to presenting contemporary computational methods along with their applications in molecular modeling, molecular material design, bioinformatics and related fields. Participation of experimentalists interested in…
Xu, J.; Tsanakopoulou, M.; Magnani, C. J.; Szabla, R.; Šponer, J. E.; Šponer, J.; Góra, R. W.; Sutherland, J. D. Nat. Chem. 2016, advance online publication DOI: 10.1038/nchem.2664 We describe a long-sought route through ribose aminooxazoline to the pyrimidine β-ribonucleosides…
Błasiak, B.; Maj, M.; Cho, M.; Góra, R. W. J. Chem. Theory Comput. 2015, 11 (7), 3259–3266 DOI: 10.1021/acs.jctc.5b00216 We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores…
The Foundation for Polish Science has for the 25th time granted its FNP Prizes, considered to be Poland’s most important scientific awards. The winners are three leading Polish researchers: Prof. Jan Kozłowski, Prof. Marek Samoć, Prof. Józef Spałek and prof.…
Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Phys. Chem. Chem. Phys. 2016, 18 (4), 2417–2427 DOI: 10.1039/C5CP04153H We analyze the noncovalent interactions of molecular complexes formed between the hydrogen bonded HF dimer and single-walled carbon nanotubes (SWCNTs) of different…
Zaleśny, R.; Garcia-Borràs, M.; Góra, R. W.; Medved’, M.; Luis, J. M. Phys. Chem. Chem. Phys. 2016, 18 (32), 22467–22477 DOI: 10.1039/C6CP02500E This paper presents the results of a pioneering exploration of the physical origins of vibrational contributions to the…
Szabla, R.; Góra, R. W.; Janicki, M.; Sponer, J. Faraday Discuss. 2016 DOI: 10.1039/C6FD00131A Non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole–(H2O)5 cluster using the ADC(2) Hamiltonian indicate that electron driven proton transfer (EDPT) along…
Szabla, R.; Šponer, J. E.; Šponer, J.; Sobolewski, A. L.; Góra, R. W. Phys. Chem. Chem. Phys. 2014, 16 (33), 17617–17626 DOI: 10.1039/C4CP02074J Ab initio studies elucidate the molecular mechanisms underlying photostability of a prebiotically plausible precursor of purine nucleotides,…
