The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin

Biophysical Journal
Nuria Plattner, Markus Meuwly

Abstract

The influence of electrostatic multipole moments up to hexadecapole on the dynamics of photodissociated carbon monoxide (CO) in myoglobin is investigated. The CO electrostatic potential is expressed as an expansion into atomic multipole moments of increasing order up to octopole which are obtained from a distributed multipole analysis. Three models with increasingly accurate molecular multipoles (accurate quadrupole, octopole, and hexadecapole moments, respectively) are developed and used in molecular dynamics simulations. All models with a fluctuating quadrupole moment correctly describe the location of the B-state whereas the sign of the octopole moment differentiates between the Fe...CO and Fe...OC orientation. For the infrared spectrum of photodissociated CO, considerable differences between the three electrostatic models are found. The most detailed electrostatic model correctly reproduces the splitting, shift, and width of the CO spectrum in the B-state. From an analysis of the trajectories, the spectroscopic B(1) and B(2) states are assigned to the Fe...CO and Fe...OC substates, respectively.

References

Oct 28, 1988·Science·J Kraut
Nov 5, 1986·Journal of Molecular Biology·J KuriyanG A Petsko
Mar 1, 1997·Nature Structural Biology·M LimP A Anfinrud
Oct 8, 1999·Biophysical Journal·J VojtechovskýI Schlichting
Mar 21, 2000·Nature·A OstermannG U Nienhaus
Jul 20, 2002·Biophysical Chemistry·Markus MeuwlyMartin Karplus
Jun 21, 2003·Science·Friedrich SchottePhilip A Anfinrud
Jul 2, 2003·Current Opinion in Structural Biology·Stephen J CampbellDavid R Westhead
Sep 23, 2003·Biophysical Chemistry·Richard Wolfenden
Apr 7, 2004·Proceedings of the National Academy of Sciences of the United States of America·David R Nutt, Markus Meuwly
Jan 6, 2005·Journal of the American Chemical Society·Karin NienhausG Ulrich Nienhaus
Apr 21, 2005·Journal of the American Chemical Society·Seongheun Kim, Manho Lim
Feb 16, 2006·Journal of the American Chemical Society·Mikhail ReibarkhGerhard Wagner
Jun 16, 2006·The Journal of Chemical Physics·Parminder K Mankoo, Thomas Keyes
Sep 7, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Markus Meuwly
Apr 30, 1998·The Journal of Physical Chemistry. B·A D MacKerellM Karplus

❮ Previous
Next ❯

Citations

Mar 6, 2009·Journal of Molecular Modeling·Nuria Plattner, Markus Meuwly
Dec 7, 2013·Journal of Chemical Information and Modeling·Christian KramerMarkus Meuwly
Feb 10, 2011·Faraday Discussions·Nuria PlattnerMarkus Meuwly
Jan 1, 2011·Faraday Discussions·Stephan Lutz, Markus Meuwly
May 9, 2012·The Journal of Chemical Physics·Takayuki TsudukiTakahisa Yamato
Aug 10, 2013·The Journal of Chemical Physics·Myung Won LeeMarkus Meuwly
Aug 7, 2010·The Journal of Chemical Physics·Nuria PlattnerMarkus Meuwly
Aug 17, 2010·The Journal of Chemical Physics·Yonggang Yang, Markus Meuwly
Jan 21, 2014·The Journal of Chemical Physics·Nuria Plattner, Markus Meuwly
Apr 17, 2014·The Journal of Chemical Physics·Maksym Soloviov, Markus Meuwly
Jul 15, 2009·Biochimica Et Biophysica Acta·Audrey MokdadRandy W Larsen
Jun 3, 2009·Biophysical Journal·Michael Devereux, Markus Meuwly
Feb 22, 2012·Biophysical Journal·Nuria Plattner, Markus Meuwly
Jun 13, 2017·Physical Chemistry Chemical Physics : PCCP·Padmabati Mondal, Markus Meuwly
May 1, 2012·Journal of Computational Chemistry·Christian KramerMarkus Meuwly
May 15, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Nuria Plattner, Markus Meuwly
Dec 5, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Karin NienhausG Ulrich Nienhaus
Jan 1, 2013·Faraday Discussions·Prashant Kumar Gupta, Markus Meuwly
Apr 18, 2014·Physical Chemistry Chemical Physics : PCCP·Salvatore CardamonePaul L A Popelier
Jun 27, 2014·Journal of Computational Chemistry·Mike DevereuxMarkus Meuwly
Oct 18, 2012·Physical Chemistry Chemical Physics : PCCP·Myung Won LeeMarkus Meuwly
Oct 11, 2014·Faraday Discussions·Myung Won Lee, Markus Meuwly
Sep 23, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Xianwei Wang, Xiao He
Nov 20, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Pierre-André Cazade, Markus Meuwly
Jul 10, 2020·The Journal of Chemical Physics·Debasish KonerMarkus Meuwly
Oct 31, 2013·Physical Chemistry Chemical Physics : PCCP·Myung Won Lee, Markus Meuwly
Nov 4, 2017·The Journal of Chemical Physics·Oliver T UnkeMarkus Meuwly
Mar 17, 2021·The Journal of Physical Chemistry. B·Haydar Taylan Turan, Markus Meuwly
Nov 11, 2008·Journal of Chemical Theory and Computation·Franziska F-F Schmid, Markus Meuwly
Apr 10, 2021·The Journal of Chemical Physics·Xianwei WangJohn Z H Zhang
Sep 4, 2009·The Journal of Physical Chemistry. B·Michael Devereux, Markus Meuwly
May 5, 2021·The Journal of Chemical Physics·Seyedeh Maryam Salehi, Markus Meuwly
Mar 17, 2012·The Journal of Physical Chemistry. B·Myung Won Lee, Markus Meuwly
Jul 30, 2010·Biochemistry·Karin NienhausG Ulrich Nienhaus
Mar 1, 2018·Journal of Chemical Theory and Computation·Maurus H SchmidMarkus Meuwly
Nov 28, 2020·Journal of Chemical Theory and Computation·Mike DevereuxMarkus Meuwly
Jan 13, 2015·The Journal of Physical Chemistry. B·Pierre-André CazadeMarkus Meuwly
Mar 12, 2013·Journal of Chemical Theory and Computation·Christian KramerMarkus Meuwly
Sep 4, 2010·The Journal of Physical Chemistry. B·Marek Orzechowski, Markus Meuwly
Mar 5, 2019·The Journal of Physical Chemistry. B·Seyedeh Maryam SalehiMarkus Meuwly
May 6, 2011·The Journal of Physical Chemistry. a·Myung Won Lee, Markus Meuwly
Apr 9, 2013·The Journal of Physical Chemistry. B·Tristan BereauMarkus Meuwly

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Proceedings of the National Academy of Sciences of the United States of America
David R Nutt, Markus Meuwly
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
David R Nutt, Markus Meuwly
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Nuria Plattner, Markus Meuwly
© 2021 Meta ULC. All rights reserved