An optimized AM1/MST method for the MST‐SCRF representation of solvated systems
- 1 August 1994
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 15 (8) , 847-857
- https://doi.org/10.1002/jcc.540150806
Abstract
The AM1/MST strategy for the computation of hydrated neutral molecules has been optimized. For this purpose, we have systematically explored the best cavity definition, the most suitable strategy to compute the molecular electrostatic potential (MEP), and the use of MEP scaling factors to correct the semiempirical MEPs. As a result, we have developed an optimized version of the AM1/MST method, which allows us to reproduce well the experimental free energies of hydration (root mean square, rms, deviation in the range of 1 kcal/mol) as well as the water‐induced dipoles computed at the 6‐31G*/MST level (rms deviations in the range of 0.3 D). © 1994 by John Wiley & Sons, Inc.Keywords
This publication has 46 references indexed in Scilit:
- Comparison of NDDO and quasi‐ab initio approaches to compute semiempirical molecular electrostatic potentialsJournal of Computational Chemistry, 1994
- Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial chargesJournal of Computational Chemistry, 1993
- An AM1-SCRF approach to the study of changes in molecular properties induced by solventThe Journal of Physical Chemistry, 1993
- Continuum models of environmental effects on molecular structure and mechanisms in chemistry and biologyJournal of Mathematical Chemistry, 1992
- M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methodsTetrahedron Computer Methodology, 1989
- Ionization potentials and electron affinities in aqueous solutionJournal of the American Chemical Society, 1986
- Polarisabilites moléculaires et effet diélectrique de milieu à l'état liquide. Étude théorique de la molécule d'eau et de ses diméresTheoretical Chemistry Accounts, 1973
- A Semiempirical Treatment of molecular Structures. II. Molecular Terms and Application to diatomic MoleculesJournal of the American Chemical Society, 1964
- The s. p -o. (split- p -orbital) method, II. Further definition and application to acctyleneProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1961
- Electric Moments of Molecules in LiquidsJournal of the American Chemical Society, 1936