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Showing 1 to 2 of 2 for “"AMSOL"”.
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Computer simulation of free energies to predict cis/trans equilibria of prolyl peptides and solvation free energies of phenylalanyl peptides
… in agreement with data in the literature. AMSOL also showed that solvation free energy change upon methylation was variable depending on the position of the substituted backbone nitrogen, which disagrees with the literature. However, non-systematic solvation free energy change of small …
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Thermodynamische Untersuchungen und semiempirische Berechnungen an Dihydroxynaphthalinen und einfachen Naphthalinderivaten
… Solvatationsenergien. Diese werden mittels AMSOL, eines quantenchemischen semiempirischen Rechenprogramm, für zwei Parametrisierungen AM1 und PM3 berechnet. Die Löslichkeit der Substanzen in Wasser wird ermittelt, und daraus die Freie Lösungsenergie berechnet. Der Unterschied in den Freien …