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- W2120497637 abstract "Myoglobin has been studied in considerable detail using different experimental and computational techniques over the past decades. Recent developments in time-resolved spectroscopy have provided experimental data amenable to detailed atomistic simulations. The main theme of the present review are results on the structures, energetics and dynamics of ligands (CO, NO) interacting with myoglobin from computer simulations. Modern computational methods including free energy simulations, mixed quantum mechanics/molecular mechanics simulations, and reactive molecular dynamics simulations provide insight into the dynamics of ligand dynamics in confined spaces complementary to experiment. Application of these methods to calculate and understand experimental observations for myoglobin interacting with CO and NO are presented and discussed. Computer simulations of structures, energetics and dynamics of myoglobin ··· ligand complexesAll authorsJonas Danielsson, Polina Banushkina, David R. Nutt & Markus Meuwlyhttps://doi.org/10.1080/01442350600798253Published online:22 February 2007Table Download CSVDisplay Table" @default.
- W2120497637 created "2016-06-24" @default.
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- W2120497637 creator A5032909856 @default.
- W2120497637 creator A5037416115 @default.
- W2120497637 date "2006-07-01" @default.
- W2120497637 modified "2023-09-26" @default.
- W2120497637 title "Computer simulations of structures, energetics and dynamics of myoglobin ··· ligand complexes" @default.
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