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Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method

✍ Scribed by Stjernschantz, Eva; Marelius, John; Medina, Carmen; Jacobsson, Micael; Vermeulen, Nico P. E.; Oostenbrink, Chris

Book ID: 120006136
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 438 KB
Volume: 46
Category: Article
ISSN: 0095-2338
DOI: 10.1021/ci0601214

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📜 SIMILAR VOLUMES

What determines the van der Waals coeffi

What determines the van der Waals coefficient β in the LIE (linear interaction energy) method to estimate binding free energies using molecular dynamics simulations?

✍ Wei Wang; Jian Wang; Peter A. Kollman 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 111 KB 👁 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