Molecular dynamics simulations of metalloproteins

被引:67
作者
Banci, L [1 ]
机构
[1] Univ Florence, Dept Chem & CERM, I-50019 Sesto Fiorentino, FI, Italy
关键词
D O I
10.1016/S1367-5931(02)00014-5
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Molecular dynamics simulations are now commonly applied to metalloproteins, despite the challenges introduced by the presence of metal ions. Force field parameters are nowadays available also for these 'exotic' atoms and several biological systems have been successfully studied. Some of the most relevant results and methodological advancements are reviewed.
引用
收藏
页码:143 / 149
页数:7
相关论文
共 86 条
[1]   CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].
ALLINGER, NL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134
[2]   A hybrid density functional theory molecular mechanics study of nickel-iron hydrogenase: Investigation of the active site redox states [J].
Amara, P ;
Volbeda, A ;
Fontecilla-Camps, JC ;
Field, MJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (18) :4468-4477
[3]   Concerted motions in copper plastocyanin and azurin: an essential dynamics study [J].
Arcangeli, C ;
Bizzarri, AR ;
Cannistraro, S .
BIOPHYSICAL CHEMISTRY, 2001, 90 (01) :45-56
[4]   Characterization of the binding interface between the copper chaperone Atx1 and the first cytosolic domain of Ccc2 ATPase [J].
Arnesano, F ;
Banci, L ;
Bertini, I ;
Cantini, F ;
Ciofi-Baffoni, S ;
Huffman, DL ;
O'Halloran, TV .
JOURNAL OF BIOLOGICAL CHEMISTRY, 2001, 276 (44) :41365-41376
[5]   Backbone dynamics of human Cu,Zn superoxide dismutase and of its monomeric F50E/G51E/E133Q mutant: The influence of dimerization on mobility and function [J].
Banci, L ;
Bertini, I ;
Cramaro, F ;
Del Conte, R ;
Rosato, A ;
Viezzoli, MS .
BIOCHEMISTRY, 2000, 39 (31) :9108-9118
[6]  
Banci L, 1997, PROTEINS, V29, P68, DOI 10.1002/(SICI)1097-0134(199709)29:1<68::AID-PROT5>3.0.CO
[7]  
2-B
[8]   PSEUDYANA for NMR structure calculation of paramagnetic metalloproteins using torsion angle molecular dynamics [J].
Banci, L ;
Bertini, I ;
Cremonini, MA ;
Gori-Savellini, G ;
Luchinat, C ;
Wüthrich, K ;
Güntert, P .
JOURNAL OF BIOMOLECULAR NMR, 1998, 12 (04) :553-557
[9]   MOLECULAR-DYNAMICS STUDIES ON SUPEROXIDE-DISMUTASE AND ITS MUTANTS - THE STRUCTURAL AND FUNCTIONAL-ROLE OF ARG-143 [J].
BANCI, L ;
CARLONI, P ;
LAPENNA, G ;
ORIOLI, PL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (18) :6994-7001
[10]   MOLECULAR-DYNAMICS STUDIES ON MUTANTS OF CU,ZN SUPEROXIDE-DISMUTASE - THE FUNCTIONAL-ROLE OF CHARGED RESIDUES IN THE ELECTROSTATIC LOOP-VII [J].
BANCI, L ;
CARLONI, P ;
ORIOLI, PL .
PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1994, 18 (03) :216-230