PMID- 17149482
OWN - NLM
STAT- MEDLINE
DCOM- 20070313
LR  - 20061206
IS  - 1463-9076 (Print)
IS  - 1463-9076 (Linking)
VI  - 8
IP  - 48
DP  - 2006 Dec 28
TI  - Modeling heme proteins using atomistic simulations.
PG  - 5611-28
AB  - Heme proteins are found in all living organisms, and perform a wide variety of 
      tasks ranging from electron transport, to the oxidation of organic compounds, to 
      the sensing and transport of small molecules. In this work we review the 
      application of classical and quantum-mechanical atomistic simulation tools to the 
      investigation of several relevant issues in heme proteins chemistry: (i) 
      conformational analysis, ligand migration, and solvation effects studied using 
      classical molecular dynamics simulations; (ii) electronic structure and spin 
      state energetics of the active sites explored using quantum-mechanics (QM) 
      methods; (iii) the interaction of heme proteins with small ligands studied 
      through hybrid quantum mechanics-molecular mechanics (QM-MM) techniques; (iv) and 
      finally chemical reactivity and catalysis tackled by a combination of quantum and 
      classical tools.
FAU - Bikiel, Damian E
AU  - Bikiel DE
AD  - Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE-CONICET, 
      Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad 
      Universitaria, Pabellon II, Buenos Aires, Argentina.
FAU - Boechi, Leonardo
AU  - Boechi L
FAU - Capece, Luciana
AU  - Capece L
FAU - Crespo, Alejandro
AU  - Crespo A
FAU - De Biase, Pablo M
AU  - De Biase PM
FAU - Di Lella, Santiago
AU  - Di Lella S
FAU - Gonzalez Lebrero, Mariano C
AU  - Gonzalez Lebrero MC
FAU - Marti, Marcelo A
AU  - Marti MA
FAU - Nadra, Alejandro D
AU  - Nadra AD
FAU - Perissinotti, Laura L
AU  - Perissinotti LL
FAU - Scherlis, Damian A
AU  - Scherlis DA
FAU - Estrin, Dario A
AU  - Estrin DA
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Review
DEP - 20061011
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
RN  - 0 (Hemeproteins)
RN  - 0 (Ligands)
SB  - IM
MH  - *Computer Simulation
MH  - Hemeproteins/*chemistry
MH  - Hydrogen Bonding
MH  - Ligands
MH  - *Models, Chemical
MH  - Protein Conformation
MH  - *Quantum Theory
RF  - 195
EDAT- 2006/12/07 09:00
MHDA- 2007/03/14 09:00
CRDT- 2006/12/07 09:00
PHST- 2006/12/07 09:00 [pubmed]
PHST- 2007/03/14 09:00 [medline]
PHST- 2006/12/07 09:00 [entrez]
AID - 10.1039/b611741b [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2006 Dec 28;8(48):5611-28. doi: 10.1039/b611741b. Epub 2006 
      Oct 11.