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Volumn 721, Issue , 1999, Pages 439-447

Charge transfer interactions in biology: A new view of the protein-water interface

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0041912630     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article
Times cited : (3)

References (37)
  • 7
  • 21
    • 0042099251 scopus 로고    scopus 로고
    • note
    • The coordinates for CspA were obtained from the Protein Data Bank (pdb entry pdb1mjc.ent) and the protein was placed at the center of a pre-equilibrated box of TIP3P Monte Carlo equilibrated water molecules. The box was truncated so as to include a 14 Å. thick solvent layer from the protein surface. The AMBER all atom force field with parm94.dat parameter set was used to model the protein. A uniform dielectric constant of ε=1 was used. Molecular dynamics simulations in the NTP ensemble consisted of a initial 100 steps of energy minimization using the steepest descent algorithm, followed by 575 picoseconds of dynamics with a 1 femtosecond timestep, in which the initial 75 ps was considered the equilibration period and the remaining 500 ps was the production run. All through out the simulations, we used a 15 Å non-bonded cut -off radius and a 25 time step update frequency of the non bonded pairlist. Coordinates were saved every 5 ps for future analysis.
  • 24
    • 0043101175 scopus 로고    scopus 로고
    • note
    • The unit negative charge was neutralized by protonating a surface Histidine residue and not through the addition of a counterion.
  • 31
    • 0042600323 scopus 로고    scopus 로고
    • note
    • This is not always true. In some cases the amount of charge transferred between molecules 1 and 2 (see Figure 1) are equivalent yielding no net transfer of charge.
  • 32
    • 0004344770 scopus 로고
    • The Benjamin/Cummings Publishing Company, Inc.: Menlo Park, California
    • Turro, N. J. Modern Molecular Photochemistry; The Benjamin/Cummings Publishing Company, Inc.: Menlo Park, California, 1978.
    • (1978) Modern Molecular Photochemistry
    • Turro, N.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.