We use coarse-graining to emulate a high-throughput screening experiment for free-energy calculations and other thermodynamic properties

Publication highlights:

• Sci Data 7, 51 (2020)
• Phys. Rev. E 100, 033302 (2019)
• ACS Cent. Sci. 5, 290–298 (2019)
• J. Chem. Phys. 147, 125101 (2017)