A method for assigning atom-centred point charges, within the constraints of the MacroModel implementation of the MM2 force field, is described. The method has been applied to obtain charges with sensible magnitudes for the transition structures of boron enolate aldol reactions. The effect of these new charges on the aldol force field model is discussed, and it is concluded that atom-centred point charges do not help in the analysis of this transition state, and a more flexible system for the treatment of electrostatics is essential

Bernardi, A., Cassinari, A., Comotti, A., Gardner, M., Gennari, C., Goodman, J., et al. (1992). Developing a force field for the transition state of the aldol reactions of enolborinates: Evaluation of the use of fixed point charges. TETRAHEDRON, 48(20), 4183-4192 [10.1016/S0040-4020(01)92196-9].

Developing a force field for the transition state of the aldol reactions of enolborinates: Evaluation of the use of fixed point charges

Comotti, A;
1992

Abstract

A method for assigning atom-centred point charges, within the constraints of the MacroModel implementation of the MM2 force field, is described. The method has been applied to obtain charges with sensible magnitudes for the transition structures of boron enolate aldol reactions. The effect of these new charges on the aldol force field model is discussed, and it is concluded that atom-centred point charges do not help in the analysis of this transition state, and a more flexible system for the treatment of electrostatics is essential
Articolo in rivista - Articolo scientifico
MM2 force field, boron enolate aldol
English
1992
48
20
4183
4192
none
Bernardi, A., Cassinari, A., Comotti, A., Gardner, M., Gennari, C., Goodman, J., et al. (1992). Developing a force field for the transition state of the aldol reactions of enolborinates: Evaluation of the use of fixed point charges. TETRAHEDRON, 48(20), 4183-4192 [10.1016/S0040-4020(01)92196-9].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/36552
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