29 citations · 30 across the 6 of their papers we have counts for
4 papers · 1 filter
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics
Philip Mason, Tomas Martinek, Balázs Fábián +5
Neutron scattering and molecular dynamics studies were performed on a concentrated aqueous tetramethylammonium (TMA) chloride solution to gain insight into the hydration shell stru…
Non-Aqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations
Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simu…
Hyaluronan-Arginine Enhanced Interaction Emerges from Distinctive Molecular Signature with Improved Electrostatics and Side-Chain Specificity
Miguel Riopedre, Denys Biriukov, Martin Dračínský +1
Hyaluronan, a sugar polymer found outside the plasma membrane, is a critical component of the extracellular matrix (ECM) scaffold. Hyaluronan's length and moderate negative charge…
Common Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics
Vojtech Kostal, Philip E. Mason, Hector Martinez-Seara +1
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We…