Congratulations to Ilona for winning the Wiley Computers in Chemistry Outstanding Postdoc Award from the American Chemical Society’s COMP Division. Link to the award website from the American Chemical Society COMP Division.
Month: November 2022
Nov 2022
We introduce an Ion-Dipole Correction (IDC) to the 3DRISM solvation model that correctly predicts water distributions around negatively charged solutes, which is especially useful for nucleic acids. This work is part of a JPCB special …
Nov 2022
Our group’s EPISOL software, a new package to perform 3DRISM calculations for the solvation is on-line (https://github.com/EPISOLrelease/EPISOL)! It has 22 closures, multiple free energy functionals, and variations of 3DRISM theories! It is compatible with AMBER …