Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates
نویسندگان
چکیده
منابع مشابه
On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.
Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP densit...
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Four methods for deriving partial atomic charges from the Ž quantum chemical electrostatic potential CHELP, CHELPG, Merz-Kollman, and . RESP have been compared and critically evaluated. It is shown the charges strongly depend on how and where the potential points are selected. Two alternative methods are suggested to avoid the arbitrariness in the point-selection schemes and van der Waals exclu...
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The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled CM5 charges for use in modeling aqueous solutions has been e...
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A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2000
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(00)00487-5