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Rational design of a nitrite reductase based on myoglobin: a molecular modeling and dynamics simulation study

✍ Scribed by Ying-Wu Lin, Chang-Ming Nie, Li-Fu Liao


Book ID
118789999
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
536 KB
Volume
18
Category
Article
ISSN
1610-2940

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✍ Francesca Ingrosso; Alessandro Tani; Jacopo Tomasi πŸ“‚ Article πŸ“… 2005 πŸ› Elsevier Science 🌐 English βš– 356 KB

In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m