Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding

By I. Massova, Peter A. Kollman. 2000

878 citations recorded by the source corpus.

Subfields: Molecular Biology, Oncology

View Paper: https://www.semanticscholar.org/paper/fe9689baad4e13fafe8c5fab6508f6a3e5d10eeb

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Molecular Biology

1. Holger Gohlke
2. David A. Case
3. Jill E. Gready
4. Andrey A. Bliznyuk
5. Hernán Alonso
6. Samuel Genheden
7. Ulf Ryde
8. Junmei Wang

In Oncology

1. Jill E. Gready
2. Andrey A. Bliznyuk
3. Hernán Alonso

Citations in the corpus

• Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. (2003, background): “– 62 More recently, electrostatic contributions to solvation free energies have been calculated by GB models.(55,63,64) Since GB is significantly faster than PB, the former is an attractive alternative.”
• Combining docking and molecular dynamic simulations in drug design (2006, methodology): “The MM/PBSA method 132,160 was introduced by Srinivasan et al. 161 It combines molecular mechanics (MM) and continuum solvent approaches to estimate binding energies.”