59 citations · 130 across the 7 of their papers we have counts for
7 papers
Regularizing binding energy distributions and thermodynamics of hydration. Application to water modeled with classical and ab initio simulations
Valery Weber, Safir Merchant, D. Asthagiri
The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in dete…
Range of ion specific effects in the hydration of ions
Safir Merchant, D. Asthagiri
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination…
Ion-water clusters, bulk medium effects, and ion hydration
Safir Merchant, Purushottam D. Dixit, Kelsey R. Dean +1
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free…
Water coordination structures and the excess free energy of the liquid
Safir Merchant, Jindal K. Shah, D. Asthagiri
For a distinguished water molecule, the solute water, we assess the contribution of each coordination state to its excess chemical potential, using a molecular aufbau approach. In…
Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals
Valery Weber, Safir Merchant, Purushottam D. Dixit +1
In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing co…
On inferring the ion selectivity of the KcsA potassium channel using the distribution of coordination states of the aqueous ions
P. D. Dixit, S. Merchant, D. Asthagiri
The S site of the KcsA K channel has eight carbonyl ligands in the ion-binding site. A recent study suggests that the K-over-Na selectivity of the S site can be…