Carvacrol classical MD simulation set and full trajectories. Want collaborating on this dataset? Give a call at vvchaban@gmail.com. April 1, 2025: added simulations at additional temperature
A model for calculating the heat capacity of complex aqueous solutions with an arbitrary number of solutes and at an arbitrary temperature was developed. Parameters for 79 solutes were established bas
In this paper, we applied an innovative nuclear magnetic resonance (NMR)-guided screening and ligand design approach, named focused high-throughput screening by NMR (fHTS by NMR), to derive potent, lo