TY - JOUR
T1 - Density-functional molecular dynamics studies of biologically relevant iron and cobalt complexes with macrocyclic ligands
AU - Degtyarenko, Ivan
AU - Biarnés, Xevi
AU - Nieminen, Risto M.
AU - Rovira, Carme
N1 - Funding Information:
This work was supported by the Generalitat de Catalunya (grant 2005SGR-00036), the Spanish Ministry of Science and Education (grant FIS2005-00655) and the Academy of Finland (Center of Excellence Grant 2006-2011). We thankfully acknowledge the computer resources, technical expertise and assistance provided by the Barcelona Supercomputing Center, Centro Nacional de Supercomputación and by the M-grid project of the Helsinki University of Technology. We are grateful to M. Parrinello, K. Kunc, P. Ordejón and P. M. Kozlowski for discussions and collaboration concerning this work.
PY - 2008/7
Y1 - 2008/7
N2 - In this manuscript we review our recent work on the structure and dynamics of iron and cobalt complexes with macrocyclic ligands using ab initio molecular dynamics (AIMD). AIMD techniques are used to analyze the short time scale dynamics of these complexes, helping to understand the results obtained by experimental methods with larger time resolution. Firstly, the case of the iron-oxygen bond in myoglobin (Mb) and hemoglobin (Hb), as well as its cobalt analogues, will be discussed. Secondly, we will focus on the B12 coenzyme and its organocobaloxime derivatives. The simulations grasp the role played by temperature on the dynamics of ligands (the FeO2 and CoO2 moieties in heme models and the bridging OH⋯O protons in organocobaloxime crystals), clarifying problems related to average structures and underscoring the need to perform dynamical simulations.
AB - In this manuscript we review our recent work on the structure and dynamics of iron and cobalt complexes with macrocyclic ligands using ab initio molecular dynamics (AIMD). AIMD techniques are used to analyze the short time scale dynamics of these complexes, helping to understand the results obtained by experimental methods with larger time resolution. Firstly, the case of the iron-oxygen bond in myoglobin (Mb) and hemoglobin (Hb), as well as its cobalt analogues, will be discussed. Secondly, we will focus on the B12 coenzyme and its organocobaloxime derivatives. The simulations grasp the role played by temperature on the dynamics of ligands (the FeO2 and CoO2 moieties in heme models and the bridging OH⋯O protons in organocobaloxime crystals), clarifying problems related to average structures and underscoring the need to perform dynamical simulations.
KW - Ab initio molecular dynamics
KW - Adenosylcobalamin
KW - Car-Parrinello method
KW - Heme models
KW - Methylcobalamin
KW - Organocobalt complexes
UR - http://www.scopus.com/inward/record.url?scp=43849109818&partnerID=8YFLogxK
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=pure_univeritat_ramon_llull&SrcAuth=WosAPI&KeyUT=WOS:000256770400011&DestLinkType=FullRecord&DestApp=WOS_CPL
U2 - 10.1016/j.ccr.2007.10.022
DO - 10.1016/j.ccr.2007.10.022
M3 - Review
AN - SCOPUS:43849109818
SN - 0010-8545
VL - 252
SP - 1497
EP - 1513
JO - Coordination Chemistry Reviews
JF - Coordination Chemistry Reviews
IS - 12-14
ER -