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An Introduction to Molecular Dynamics
Engelsk
Bogcover for An Introduction to Molecular Dynamics af , 9781536160543
Specifikationer
Sprog:
Engelsk
Sider:
184
ISBN-13:
9781536160543
Indbinding:
Paperback
ISBN-10:
1536160547
Udg. Dato:
8 aug 2019
Størrelse i cm:
15,4 x 22,9 x 1,3
Oplagsdato:
8 aug 2019

An Introduction to Molecular Dynamics

Engelsk
Format:

Bog beskrivelse
In the opening chapter the method of statistical geometry, based on the construction of a Voronoi polyhedral, is applied to the pattern recognition of atomic environments and to the investigation of the local order in molecular dynamics-simulated materials. Next, the authors discuss the methodology of bimolecular simulations and their advancements, as well as their applications in the field of nanoparticle-biomolecular interactions. The theory of molecular dynamics simulation and some of the recent molecular dynamics methods such as steered molecular dynamics, umbrella sampling, and coarse-grained simulation are also discussed. The use of auxiliary programs in the cases of modified cyclodextrins is discussed. Additionally, results from molecular dynamics studies on cases of inclusion compounds of molecules of different sizes and shapes encapsulated in the same host cyclodextrin have been examined and compared. In closing, the authors discuss the methodology of molecular dynamics simulation with a non-constant force field. In the context of molecular simulations, the term "force field" refers to a set of equations and parameters for the calculation of forces acting on the particles of the system and its potential energy.
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Specifikationer
Sprog:
Engelsk
Sider:
184
ISBN-13:
9781536160543
Indbinding:
Paperback
ISBN-10:
1536160547
Udg. Dato:
8 aug 2019
Størrelse i cm:
15,4 x 22,9 x 1,3
Oplagsdato:
8 aug 2019
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