Publications by authors named "Serena Scuderi"
Phys Chem Chem Phys
November 2013
Article Synopsis
- A liquid consists of many molecules in various states, requiring a method to calculate solvation energy by summing interactions across these states.
- SSIMPLE simplifies molecular surfaces into specific interaction sites (SSIPs), allowing for experimental characterization of thermodynamic properties like association constants for H-bond interactions.
- By correlating experimental data with gas phase calculations on molecular electrostatic potential surfaces, one can derive parameters for estimating interaction free energies in solution, using a footprinting technique to represent these interactions comprehensively through SSIPs.
