This title appears in the Scientific Report :
2016
Please use the identifier:
http://dx.doi.org/10.1039/9781782626831-00294 in citations.
Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
First-principle (especially density functional theory)-based simulations are of paramount importance in studying biological reactivity and photophysics, as well as in the investigation of transition metal ions in biology and pharmacy. Either embedded in implicit (continuum models) or explicit molecu...
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Personal Name(s): | Dreyer, Jens |
---|---|
Brancato, Giuseppe / Ippoliti, Emiliano / Genna, Vito / De Vivo, Marco / Carloni, Paolo (Corresponding author) / Rothlisberger, Ursula | |
Contributing Institute: |
Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 GRS; GRS |
Published in: |
Simulating Enzyme Reactivity / Tunon, Inaki (Editor) ; Cambridge : Royal Society of Chemistry, 2016, ; ISBN: ; doi:10.1039/9781782626831 |
Imprint: |
Cambridge
Royal Society of Chemistry
2016
|
Physical Description: |
294-339 |
DOI: |
10.1039/9781782626831-00294 |
Document Type: |
Contribution to a book |
Research Program: |
Theory, modelling and simulation |
Publikationsportal JuSER |
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