Martin Melčák- University of Chemistry and Technology, Prague
Martin Melčák
- University of Chemistry and Technology, Prague
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Publications (2)
Bulk properties of two-phase systems comprising methane and liquid p-xylene were derived experimentally using neutron imaging and theoretically predicted using molecular dynamics (MD). The measured and predicted methane diffusivity in the liquid, Henry’s law constant, apparent molar volume, and surface tension compared well within the experimentall...
Electron transfer (ET) between neutral and cationic tryptophan residues in the azurin construct [ReI(H126)(CO)3(dmp)](W124)(W122)CuI (dmp = 4,7-Me2-1,10-phenanthroline) was investigated by Born–Oppenheimer quantum-mechanics/molecular mechanics/molecular dynamics (QM/MM/MD) simulations. We focused on W124•+ ← W122 ET, which is the middle step of the...
