𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Free energy thermodynamic integrations in molecular dynamics simulations using a noniterative method to include electronic polarization

✍ Scribed by T.P. Straatsma; J.A. McCammon


Book ID
107734672
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
183 KB
Volume
167
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


What determines the van der Waals coeffi
✍ Wei Wang; Jian Wang; Peter A. Kollman πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 111 KB πŸ‘ 1 views

Recently a semiempirical method has been proposed by A ˚qvist et al. to calculate absolute and relative binding free energies. In this method, the absolute binding free energy of a ligand is estimated as , where V bound el and V bound vdw are the electrostatic and van der Waals interaction energie