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Volumn 126, Issue 19, 2004, Pages 5936-5937

Computational Study of the Ground State of Thermophilic Indole Glycerol Phosphate Synthase: Structural Alterations at the Active Site with Temperature

Author keywords

[No Author keywords available]

Indexed keywords

INDOLE 3 GLYCEROL PHOSPHATE SYNTHASE;

EID: 2442626754     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja049512u     Document Type: Article
Times cited : (11)

References (16)
  • 7
    • 2442467285 scopus 로고    scopus 로고
    • note
    • (a) The transition state for this reaction was characterized by ab initio calculations at the HF/6-31G level with Gaussian 98 (ref 7b). The angle in the TS is 120° as per ab initio calculations. The van der Waals radius used in defining the NAC geometry was taken from ref 7c.
  • 10
    • 2442491408 scopus 로고    scopus 로고
    • note
    • (a) Molecular dynamics (MD) studies were performed on the E-S complex at 298 and 385 K starting with the X-ray crystal structure of E-IGP complex solved at 2 Å (PDB code: 1A53.pdb). The E-S complexes were solvated in the TIP3P water box. The periodic boundary conditions and partial mesh Ewald treatment for electrostatics were applied. The CHARMM force field (ref 8b) and CHARMM v27 program were used. The average distance is calculated from the last 1300 ps. The parameters for partial atomic charges were derived from ab initio calculations at the MP2/6-311+G(2d,p) level of theory using the Gaussian 98 program (ref 7b).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.