VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods
- 30 April 1997
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 18 (6) , 744-756
- https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<744::aid-jcc2>3.0.co;2-s
Abstract
No abstract availableKeywords
This publication has 30 references indexed in Scilit:
- A Detailed Study of VESPA Electrostatic Potential-Derived Atomic ChargesJournal of Molecular Modeling, 1995
- A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry, 1993
- Fast generation of molecular surfaces from 3D data fields with an enhanced “marching cube” algorithmJournal of Computational Chemistry, 1993
- Atomic charges derived from semiempirical methodsJournal of Computational Chemistry, 1990
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry, 1990
- Derivation of net atomic charges from molecular electrostatic potentialsJournal of Computational Chemistry, 1990
- Optimization of parameters for semiempirical methods I. MethodJournal of Computational Chemistry, 1989
- Marching cubes: A high resolution 3D surface construction algorithmACM SIGGRAPH Computer Graphics, 1987
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- Charge calculations in molecular mechanics. III: Amino acids and peptidesJournal of Computational Chemistry, 1985