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Volumn 15, Issue 34, 2009, Pages 8578-8585

On the importance of ribose orientation in the substrate activation of the coenzyme B12-dependent mutases

Author keywords

Density functional calculations; Enzymes; Molecular moldeling; Radicals; Reaction mechanisms

Indexed keywords

CATALYZED REACTIONS; DEGREE OF STABILIZATION; DENSITY FUNCTIONAL CALCULATIONS; FAVORABLE INTERACTIONS; GLUTAMATE MUTASE; MOLECULAR MOLDELING; OH GROUP; RADICALS; REACTION MECHANISMS; RIBOSE MOIETY; SUBSTRATE ACTIVATION; TRANSITION STRUCTURES;

EID: 69249086558     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200901002     Document Type: Article
Times cited : (19)

References (54)
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    • We adopt the nomenclature cited throughout the text of ref. [16] for the two conformations of the adenosyl group. The "A" and "B" designations in PDB code 1I9C appear to be opposite to that reported in the text of reference [16].
    • We adopt the nomenclature cited throughout the text of ref. [16] for the two conformations of the adenosyl group. The "A" and "B" designations in PDB code 1I9C appear to be opposite to that reported in the text of reference [16].
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    • Maintaining the A orientation in a full TS geometry optimization was not possible using BP86, which is likely to be a consequence of the fact that the minimum along the Co-C coordinate representing TSACorIm is rather shallow (see Figure 4). Thus, in all attempts to optimize TSACorIm at this level of theory, small (converged) forces led to large (unphysical) displacements, hence the desirability to per- form constrained optimizations relaxing all degrees of freedom except the Co-C distance.
    • Maintaining the A orientation in a full TS geometry optimization was not possible using BP86, which is likely to be a consequence of the fact that the minimum along the Co-C coordinate representing TSACorIm is rather shallow (see Figure 4). Thus, in all attempts to optimize TSACorIm at this level of theory, small (converged) forces led to large (unphysical) displacements, hence the desirability to per- form constrained optimizations relaxing all degrees of freedom except the Co-C distance.
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    • -1
    • -1.
    • , vol.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.