✦ LIBER ✦

Electrostatics of Ligand Binding: Parametrization of the Generalized Born Model and Comparison with the Poisson−Boltzmann Approach

✍ Scribed by Liu, Hao-Yang; Zou, Xiaoqin

Book ID: 121449889
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 219 KB
Volume: 110
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp060334w

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Solvent models for protein–ligand bindin

Solvent models for protein–ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations

✍ Linda Yu Zhang; Emilio Gallicchio; Richard A. Friesner; Ronald M. Levy 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 247 KB 👁 1 views

## Abstract Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models offer some advantages for modeling these interactions, but they have not been parameterized on such complex problems, and therefore, it is not clear how reliable

Computation of the electrostatic force o

Computation of the electrostatic force on a cylindrical colloidal particle: Comparison of the Poisson-Nernst-Planck model and the Poisson-Boltzmann model

✍ Dolfred Vijay Fernandes; Suresh Alapati; Yong Kweon Suh 📂 Article 📅 2012 🏛 The Korean Physical Society 🌐 English ⚖ 836 KB

Electrostatic Potential and Free Energy

Electrostatic Potential and Free Energy of Proteins: A Comparison of the Poisson−Boltzmann and the Bogolyubov−Born−Green−Yvon Equations

✍ Gavryushov, Sergei; Zielenkiewicz, Piotr 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 156 KB

Electrostatic Potential and Free Energy

Electrostatic Potential and Free Energy of Proteins: A Comparison of the Poisson−Boltzmann and the Bogolyubov−Born−Green−Yvon Equations

✍ Gavryushov, Sergei; Zielenkiewicz, Piotr 📂 Article 📅 1998 🏛 American Chemical Society 🌐 English ⚖ 5 KB

Calculation of ligand-nucleic acid bindi

Calculation of ligand-nucleic acid binding free energies with the generalized-born model in DOCK

✍ Xinshan Kang; Richard H. Shafer; Irwin D. Kuntz 📂 Article 📅 2004 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 153 KB 👁 2 views

## Abstract The calculation of ligand‐nucleic acid binding free energies is investigated by including solvation effects computed with the generalized‐Born model. Modifications of the solvation module in DOCK, including introduction of all‐atom parameters and revision of coefficients in front of dif

Performance comparison of generalized bo

Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures

✍ Michael Feig; Alexey Onufriev; Michael S. Lee; Wonpil Im; David A. Case; Charles 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB 👁 1 views

## Abstract This study compares generalized Born (GB) and Poisson (PB) methods for calculating electrostatic solvation energies of proteins. A large set of GB and PB implementations from our own laboratories as well as others is applied to a series of protein structure test sets for evaluating the