An algorithm for structural refinement based on ab initio simulations of EXAFS spectra: Applications to studies of metalloproteins

被引:0
|
作者
Sproviero, Eduardo M. [1 ]
Batista, Victor S. [1 ]
机构
[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
867-INOR
引用
收藏
页数:1
相关论文
共 50 条
  • [1] ARE SYNCHROTRON RADIATION STUDIES (INCLUDING EXAFS) BREAKTHROUGHS IN STRUCTURAL STUDIES OF METALLOPROTEINS
    STIEFEL, EI
    INORGANICA CHIMICA ACTA-BIOINORGANIC CHEMISTRY, 1983, 79 (1-6): : 86 - 86
  • [2] Applications of ab initio atomistic simulations to biology
    Segall, MD
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) : 2957 - 2973
  • [3] Ab initio simulations of the NMR spectra of β-alanine conformers
    Dobrowolski, Jan Cz.
    Rode, Joanna E.
    Sadlej, Joanna
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 964 (1-3) : 148 - 154
  • [4] Ab initio based calculations of electron-transfer rates in metalloproteins
    Prytkova, TR
    Kurnikov, IV
    Beratan, DN
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (04): : 1618 - 1625
  • [5] Structural properties of iron-phosphate glasses: spectroscopic studies and ab initio simulations
    Stoch, Pawel
    Szczerba, Wojciech
    Bodnar, Wiktor
    Ciecinska, Malgorzata
    Stoch, Agata
    Burkel, Eberhard
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (37) : 19917 - 19927
  • [6] Ab initio simulations of the KrO- anion photoelectron spectra
    Buchachenko, AA
    Szczesniak, MM
    Klos, J
    Chalasinski, G
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (06): : 2629 - 2634
  • [7] Incorporation Mechanism of Tc(IV) in Magnetite Revealed by EXAFS Measurements and Ab Initio Simulations
    Katheras, Anita S.
    Krack, Matthias
    Zimmermann, Thomas
    Scheinost, Andreas C.
    Churakov, Sergey V.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2025, : 5921 - 5930
  • [8] Structural characterization of organocuprate reagents. EXAFS spectroscopy and ab initio calculations
    Penner-Hahn, J.E., 1600, ACS, Washington, DC, United States (117):
  • [9] Structural characterization of organocuprate reagents. EXAFS spectroscopy and ab initio calculations
    Stemmler, TL
    Barnhart, TM
    PennerHahn, JE
    Tucker, CE
    Knochel, P
    Bohme, M
    Frenking, G
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (50) : 12489 - 12497
  • [10] Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems
    d'Acapito, F.
    Rehman, M. A.
    JOURNAL OF SYNCHROTRON RADIATION, 2024, 31 : 1078 - 1083