IJMS Special Issue - "Computer Simulation Insights Into Ligand-Receptor Interaction"

Dear colleagues,

I hope this may be of interest to the community. I am serving as Guest Editor for a Special Issue of the International Journal of Molecular Sciences (IJMS, IF 4.9, Q1) entitled:
“Computer Simulation Insight Into Ligand–Receptor Interaction”

We are inviting contributions (original research, reviews, or short communications) covering areas such as:

Molecular dynamics and free energy calculations (FEP, MM/PBSA, MM/GBSA)

Hybrid QM/MM methods and physics-informed AI approaches

Machine learning in drug design and cheminformatics

Applications to GPCRs, enzymes, ion channels, RNA-binding molecules, and protein–protein interfaces

🗓 Submission deadline: 30 April 2026
🔗 Special Issue details: https://www.mdpi.com/journal/ijms/special_issues/07UBW41MBR

If you are working in these areas, I would be glad to consider your contribution. Please feel free to reach out with any questions.

With best regards,
Antonios Drakopoulos, PhD
Guest Editor