✦ LIBER ✦

Ligand Binding in the Catalytic Antibody 17E8. A Free Energy Perturbation Calculation Study

✍ Scribed by Fox, Thomas; Scanlan, Thomas S.; Kollman, Peter A.

Book ID: 127194014
Publisher: American Chemical Society
Year: 1997
Tongue: English
Weight: 182 KB
Volume: 119
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja964315j

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A free energy calculation study of the e

A free energy calculation study of the effect of H→F substitution on binding affinity in ligand–antibody interactions

✍ Minoru Saito; Isao Okazaki; Masayuki Oda; Ikuo Fujii 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 281 KB

## Abstract Changes in binding affinity to catalytic antibody 6D9 of chloramphenicol phosphonate derivatives (CPDs) containing H or F were investigated by performing free energy calculations based on molecular dynamics simulations. We calculated the binding free energy, enthalpy, and entropy change

Calculation of relative free energy diff

Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study

✍ Mark D. Erion; M. Rami Reddy 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 838 KB

The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ

[Methods in Molecular Biology] Molecular

[Methods in Molecular Biology] Molecular Modeling of Proteins Volume 443 || Calculation of Absolute Protein–Ligand Binding Constants with the Molecular Dynamics Free Energy Perturbation Method

✍ Kukol, Andreas 📂 Article 📅 2008 🏛 Humana Press ⚖ 486 KB

The interplay between binding energy and

The interplay between binding energy and catalysis in the evolution of a catalytic antibody

✍ Stevens, Raymond C.; Schultz, Peter G.; Ulrich, Helle D.; Mundorff, Emily; Santa 📂 Article 📅 1997 🏛 Nature Publishing Group 🌐 English ⚖ 465 KB

Development of a Quantum Mechanics-Based

Development of a Quantum Mechanics-Based Free-Energy Perturbation Method: Use in the Calculation of Relative Solvation Free Energies

✍ Reddy, M. Rami; Singh, U. C.; Erion, Mark D. 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 33 KB

Calculation of the relative change in bi

Calculation of the relative change in binding free energy of a protein-inhibitor complex

✍ Bash, P.; Singh, U.; Brown, F.; Langridge, R; Kollman, P. 📂 Article 📅 1987 🏛 American Association for the Advancement of Scienc 🌐 English ⚖ 802 KB