Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids is a research paper published in International Journal of Quantum Chemistry (2006). On theSindex it has a DataRank of 3.0. It has been cited 61 times, with 51 citing works in its 1-hop citation network.
AbstractSystematic quantum chemical studies of Hartree–Fock (HF) and second‐order Møller–Plesset (MP2) methods, and B3LYP functional, with a range of basis sets were employed to evaluate proton affinity values of all naturally occurring amino acids. The B3LYP and MP2 in conjunction with 6‐311+G(d,p) basis set provide the proton affinity values that are in very good agreement with the experimental results, with an average deviation of ∼1 kcal/mol. The number and the relative strength of intramolecular hydrogen bonding play a key role in the proton affinities of amino acids. The computational exploration of the conformers reveals that the global minima conformations of the neutral and protonated amino acids are different in eight cases. The present study reveals that B3LYP/6‐311+G(d,p) is a very good choice of technique to evaluate the proton affinities of amino acids and the compounds derived from them reliably and economically. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
FAIR checklist signals are shown for context only and do not affect DataRank scoring.
Base Score Contribution
0.619
From this paper's citation signal
Citation Network Contribution
2.4
From 49 citing papers with measurable signal
Ranked by citation count — the same ordering the engine uses when summing log1p(Cq) over citers.
DataRank blends this paper's own citation count with the influence of the papers that cite it. Here, roughly 20% comes from its base citations and 80% from the citation network (49 citing papers contributed measurable signal).
Citers are pulled from OpenAlex sorted by cited_by_count:descand capped per paper, so when the cap binds we keep the highest-signal references and the score is reproducible across reruns.
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