Calculation of dissociation constants an
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Nidhi Vyas; Animesh K. Ojha
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Article
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2010
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John Wiley and Sons
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English
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## Abstract The gasโphase geometries of neutral, protonated, and deprotonated forms of some biologically important molecules, alanine (Ala), glycine (Gly), phenylalanine (Phe), and tyrosine (Tyr), were optimized using density functional theory at B3LYP/6โ311++G(d) and the ab initio HF/6โ311++G(d) l