ArticleBiophysical journal2008
The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin.
Article in Biophysical journal, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 82 citations in OpenAlex.
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- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- Quantitative molecular simulations.Physical chemistry chemical physics : PCCP · 2022Review
- The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin.Scientific reports · 2020Article
- An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.Molecules (Basel, Switzerland) · 2018Article
- Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.Structural dynamics (Melville, N.Y.) · 2017Review
- Quantifying the importance of protein conformation on ligand migration in myoglobin.Biophysical journal · 2012Article
- Electrostatic fields near the active site of human aldose reductase: 2. New inhibitors and complications caused by hydrogen bonds.Biochemistry · 2011Article
- Structural assignment of spectra by characterization of conformational substates in bound MbCO.Biophysical journal · 2009Article
- Higher order multipole moments for molecular dynamics simulations.Journal of molecular modeling · 2009Article
- Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations.Biophysical journal · 2009Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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.
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