Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods

Examining methods for calculations of bi

Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease

✍ Yuk Yin Sham; Zhen Tao Chu; Holly Tao; Arieh Warshel 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB 👁 2 views

found that results of similar quality are obtained by the PDLD/S method and the LRA method. This is significant since the PDLD/S method is much faster than the LRA and LIE methods. However, more studies of the relative accuracy on other systems are needed in order to establish their relative merits.