29 citations · 30 across the 6 of their papers we have counts for
6 papers
Bayesian learning for accurate and robust biomolecular force fields
Vojtech Kostal, Brennon L. Shanks, Pavel Jungwirth +1
Molecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models…
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…
Comment on "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field"
Matti Javanainen, Balazs Fabian, Hector Martinez-Seara
We report here on the pitfalls of the simulation model introduced in the "Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field" [Jou…