Publications by authors named "Beidi Lu"
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
J Comput Aided Mol Des
April 2015
Article Synopsis
- The binding energy distribution analysis method (BEDAM) was used in the SAMPL4 challenge to predict binding free energies of octa-acid host-guest complexes.
- These predictions were among the most accurate in the challenge, correlating well with unknown experimental values.
- The hands-on graduate class successfully utilized automated tools for calculations, demonstrating that even non-specialists can effectively use physics-based models for binding energy estimation.