84 citations · 239 across the 5 of their papers we have counts for
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physics.comp-ph2020★ 75 cited
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…