Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
By A. Jakalian, D. Jack, C. Bayly. Journal of Computational Chemistry, 2002
2,976 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology
View Paper: https://www.semanticscholar.org/paper/109e3051bd2183d887b7f4ba8e768079039fad7f
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
- Tai-Sung Lee
- Meng Shen
- J. Guthrie
- Richard M. Lueptow
- Junmei Wang
- Eszter Hazai
- Zsolt Bikádi
- David L. Mobley
In Molecular Biology
- John J. Irwin
- Brian K. Shoichet
- Teague Sterling
- Ryan G. Coleman
- Michael Carchia
- Eszter Hazai
- Zsolt Bikádi
- David R. Hall
Citations in the corpus
- A fast and high-quality charge model for the next generation general AMBER force field. (2020, methodology): “For the fact that ab initio calculations are expensive, in practice, GAFF users usually adopt the fast semiempirical method of Austin Model 1 with bond charge corrections (AM1-BCC) 38,39 to generate atomic charges.”
- Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field (2023, positive): “OpenFF Sage 2.0.0 achieves these goals by combining the generality of SMIRNOFF direct chemical perception with extensive parameter refitting to improve accuracy.”
- Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock (2009, methodology): “It has been shown based on a large validation set that semi-empirical methods are highly accurate in partial charge calculations and are able to reproduce experimental homo- and hetero-dimer hydrogen-bond energies [ 16 ].”
- Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations (2016, positive): “Furthermore, MD simulations make it relatively easy to extract atomic level dynamical data, such as solute trajectories and free volume distribution in the membrane [12], which are helpful for understanding the transport and rejection mechanisms.”
- Ligand Pose and Orientational Sampling in Molecular Docking (2013, background): “Other procedures for computing partial charges of ligand atoms and ligand desolvation terms besides AMSOL[116], like QEQUIL[117], PDB2PQR[118] or AM1BCC[119], could be tested.”