Role of pillararene architecture in the convergence and predictive accuracy of end-point binding free energy calculations
- 1 January 2026
- journal article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
Abstract
We systematically dissect how host architecture, sampling strategy, and computational approximations govern the convergence and predictive accuracy of end-point binding free energies.Keywords
Funding Information
- National Natural Science Foundation of China (22673072)
- Science and Technology Commission of Shanghai Municipality (25DX2800500)
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