Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains
about
Simulated annealing and density functional theoretical prediction of macrocyclic ligand conformations, protonation sites and complex metal-ligand exchange reaction directions.Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu⁺-promoted catalysis.Experimental versus Calculated Proton Affinities for Aromatic Carboxylic Acid Anions and Related Phenide Ions.Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theoriesAnalyses of cobalt–ligand and potassium–ligand bond lengths in metalloproteins: trends and patternsThe catalytic mechanism of mouse renin studied with QM/MM calculationsComputational study on the mechanism of N-phenylimine derivatives’ pyrolysis reaction in the gas phase
P2860
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P2860
Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains
description
im Dezember 2011 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published on 07 November 2011
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 2011
@uk
name
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
@en
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
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type
label
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
@en
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
@nl
prefLabel
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
@en
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
@nl
P50
P356
P1476
Accuracy of Density Functional ...... ties of Amino Acid Side Chains
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P2093
Marta A S Perez
P304
P356
10.1021/CT200309V
P577
2011-11-07T00:00:00Z