Welcome to the Workshop on Computational Chemistry as Strategical Tool for the Development of Functional Materials! My name is Andrew Paluch from Miami University in Oxford, Ohio USA. I am thrilled that you are joining me here for my workshop on the calculation and application of solvation free energies using modern computational tools. This is my second time here at UFF, and I am very excited to be back here with you. The purpose of this site is to serve as our main resource for the course. I plan to deposit all of the course material here. While I will only be with you for one short week, I hope that this website will serve as a reference to help you apply the material from the course in your future endeavors. With that said, if there is anything I can do to help you, please do not hesitate to ask. Additionally, note that throughout the course, I plan to make use of screen casts which will be posted on my YouTube Channel.
On this page I will summarize the goals for each day of the workshop. Then for detailed information, click on the link to the corresponding page for each day. The link may be found after the listed goals and in the "Links to Detailed Material" list below.
The goals for today are:
Make sure everyone's Ohio Supercomputer Center (OSC) account is set-up and that you are able to connect to OSC OnDemand.
Submit calculations to equilibrate our systems for our first molecular simulation free energy calculations.
Discuss the theory of perturbative methods to compute the solvation free energy using molecular simulation.
If time permits and our equilibration runs are complete, we can submit our first solvation free energy calculations. Likely, we will complete this tomorrow.
Now go over to the Day 1 page for more details!
The goals for today are:
Complete agenda from Day 1.
Further discuss "theory" as it pertains to phase-space overlap and understanding simulation set-up.
Review content of our Gromacs input files.
Review the input files and set-up of our first solvation free energy calculation.
Go over to the Day 2 page for more details.
The goals for today are:
Complete agenda from Day 2.
Compute the solvation free energy from our first set of calculations. I will have output files I can share if your jobs are not complete.
If you are ready, let's go to the Day 3 page for more details.
Our goal today is to get everything wrapped-up. This will entail:
Discuss the relationship between solvation free energy, partition coefficients, Henry's constants, activity coefficients, vapor pressure, and mention select applications.
Briefly discuss performing solvation free energies with the SMx universal solvents and electronic structure calculations.
Set-up and perform solvation free energy calculations with the SMx universal solvents using QChem.
Computing solvation free energies from electronic structure calculations.
Briefly discuss use of linear solvation energy relationships (LSER) as an alternative method to compute solvation free energy.
Repeat our solvation free energy calculations using LSER.
Answer any questions you may have.
This is our last day. If you are ready, go over to the Day 4 page for more details. Remember, if I can be of any further assistance to you after this workshop is complete, please do not hesitate to reach out to me at PaluchAS@MiamiOH.edu.