Digitale Medien
New York, NY [u.a.]
:
Wiley-Blackwell
Journal of Computational Chemistry
12 (1991), S. 42-51
ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
The analysis of the hydration of NH4+ and the estimation of relative or absolute free energies of hydration by means of Monte Carlo computer simulations using different 1-6-12 potential functions is reported. Two electrostatic representations of NH4+ (used respectively by W.L. Jorgensen and P.A. Kollman) in conjunction with two common water models (TIP3P and TIP4P) are considered. A change in relative hydration free energies of 1.7 kcal/mol is found when the NH4+ models are mutated into each other in either TIP3P or TIP4P. The NH4+ → Na+ mutation in both solvent models leads to similar but overestimated relative hydration energies of about -28.7 kcal/mol. Similarly, the NH4+ annihilation significantly overestimates the absolute free energy of hydration.
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540120106
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