3 papers
physics.chem-ph2022
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water
Tereza Schonfeldova, Nathan Dupertuis, Yixing Chen +5
Water is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, t…
physics.comp-ph2020
The role of water in host-guest interaction
Valerio Rizzi, Luigi Bonati, Narjes Ansari +1
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality…
cond-mat.soft2020
Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations
Narjes Ansari, Tarak Karmakar, Michele Parrinello
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to…