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Volumn 112, Issue 11, 2000, Pages 5144-5157

An energy-based mapping method for identifying the in-plane orientations of polypeptides and other macromolecules at crystalline interfaces

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000871226     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481071     Document Type: Article
Times cited : (7)

References (78)
  • 46
    • 85037455213 scopus 로고    scopus 로고
    • note
    • h and HEWL / {110} apophyllite (i.e., the systems involving the largest number of atoms), we found negligible differences in the results obtained for either cutoff value. Hence, for computational efficiency, we conducted all subsequent simulations using 20 Å nonbonding cutoffs. For evaluating Lennard-Jones attractive-repulsive interactions, a cutoff of 10 Å was utilized in all simulations.
  • 54
    • 85037458706 scopus 로고    scopus 로고
    • note
    • β moves to occur unhindered, as opposed to constraining them.
  • 55
    • 85037461687 scopus 로고    scopus 로고
    • note
    • β atom and any atom of the interfacial surface being not less than 1 Å, Once this limit is reached, we return to the original z axis position and initiate moves away from the surface, with the limit of separation not exceeding 10 Å from the surface. For the slab "tilt" moves (ω and γ), the initial tilting is performed in the clockwise direction, up to the limit of 5° of slab rotation. Once this limit is reached for to and γ, we return to the original slab position and initiate the tilting procedure in the counterclockwise direction up to -5°. Similar angular limits are applied to ζ rotisserie moves conducted on rodlike polypeptides.
  • 58
    • 85037454090 scopus 로고    scopus 로고
    • note
    • These mapping studies presume that each macromolecule would utilize the same interfacial contact region for nonbonding interactions with alternative interfaces of the same crystal. In addition, the interfaces that are screened in this comparative study are considered to be surfaces where macromolecular interactions might occur (Refs. 2. 4, 5, 10, 17, 21-26).
  • 59
    • 85037474744 scopus 로고    scopus 로고
    • note
    • ∝ planes. These resultswill be published in a subsequent report.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.