uESE – universal Easy Solvation Energy Evaluation

Introduction and User's Guide

uESE is a simple, non-iterative COSMO-based method for evaluation of solvation free energies of molecules and ions for arbitrary solvents. It requires gas-phase CM5 atomic charges only. To obtain the solvation free energy, the COSMO electrostatic term is supplemented by an extra correction that describes the cavitation energy, van der Waals and specific interactions as well as the hydrogen bonds. This term depends on atomic parameters that were adjusted using a reference dataset.

The uESE solvation free energy can be calculated by the program uESE:

uESE.exe – Windows version

uESE.x – Linux version

which can be downloaded here free of charge. The uESE program can be called from the command line as follows:

uESE.exe input-file -solvent solvent

An input file example is available. Once you use any results calculated by the uESE program, you should include the following citations:

1. S. F. Vyboishchikov, uESE program, Girona, 2021

2. S. F. Vyboishchikov, A. A. Voityuk, J. Comput. Chem., 2021, 42. DOI: 10.1002/jcc.26531

3. A. A. Voityuk, S. F. Vyboishchikov, Phys. Chem. Chem. Phys. 2020, 22, 14591–14598. DOI: 10.1039/d0cp02667k

4. A. A. Voityuk, S. F. Vyboishchikov, Phys. Chem. Chem. Phys., 2019, 21, 875–874. DOI: 10.1039/c9cp03010g

A previous version of the method, referred to as xESE, which works for aqueous solutions only, is also available:

xESE.exe – Windows version 

xESE.x – Linux version

The command line call for the xESE program is as follows:

xESE.exe -m input-file

where the input file format is the same as for the uESE program.

The users of the xESE program should cite it as follows:

1. A. A. Voityuk, xESE program, Girona, 2020

along with the refs. 34 from the above list.

Questions related to the uESE and xESE methods and programs should be addressed to Alexander Voityuk or Sergei Vyboishchikov.