Overcoming barriers in macromolecular simulations: non-Boltzmann thermodynamic integration

Non-Boltzmann thermodynamic integration

Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: Relative free energy of binding of trypsin to benzamidine and benzylamine

✍ Nobuyuki Ota; Christopher Stroupe; J.M.S. Ferreira-da-Silva; Sapan A. Shah; Marc 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 575 KB

The relative free energies of binding of trypsin to two amine inhibitors, benzamidine (BZD) and benzylamine (BZA), were calculated using non-Boltzmann thermodynamic integration (NBTI). Comparison of the simulations with the crystal structures of both complexes, trypsin-BZD and trypsin-BZA, shows tha