Computational Chemistry
Software YellowPages
- Vcharge -
| Address: |
VeraChem LLC 20010 Century Blvd. Suite 102 Germantown, MD 20874-1118 |
|
| Telephone: | 240-686-0565 | |
| Fax: | 240-686-0564 | |
| Web Site: | http://www.verachem.com | |
| Description: | Vcharge calculates accurate, conformation-independent, "ab initio-like" partial atomic charges for an SDfile of drug-like compounds in ~0.1 per compound. It is useful for a wide range of modeling and QSAR applications, and is available for Windows and Linux. Vcharge is an electronegativity equalization method in which the electronegativity of each atom depends upon its atomic number, hybridization, and bonding environment within the molecule. Electronegativities and hardnesses are averaged over alternate resonance forms of the molecule, which are automatically detected. The VC/2004 parameterization of Vcharge yields charges that accurately reproduce Hartree-Fock 6-31G* potentials at CHELPG sampling points, and that are strikingly similar to those in widely used force fields, such as AMBER and CHARMM22. The method is described in the following paper: Fast assignment of accurate partial atomic charges. An electronegativity equalization method that accounts for alternate resonance forms; Gilson,M.K., Gilson,H.S.R. & Potter,M.J.; J. Chem. Inf. Comput. Sci. 2003, 43(6), 1982-1997. More information is available at http://www.verachem.com/Vcharge, and the program can be tried on-line at http://www.verachem.com/Vcharge2.html | |
| Key Techniques Addressed: | CINF, Conf, Tools, Windows, Other |
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