Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Brunk and Rothlisberger examine mixed quantum mechanical (QM)/molecular mechanical (MM) molecular dynamics (MD) simulations of biological systems in ground and electronically excited states. They present a basic theory of quantum mechanical phenomena in biological systems, detal the QM/MM approach,...

Full description

Saved in:
Bibliographic Details
Published inChemical reviews Vol. 115; no. 12; pp. 6217 - 6263
Main Authors Brunk, Elizabeth, Rothlisberger, Ursula
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 24.06.2015
Subjects
Biological
Chemistry
Computational Biology
DNA - chemistry
Dynamical systems
Dynamics
Electrons
Excitation
Grounds
Molecular dynamics
Molecular Dynamics Simulation
Molecules
Nucleosomes - chemistry
Proteins - chemistry
Quantum mechanics
Quantum physics
Quantum Theory
Simulation
Systematic biology
Online AccessGet full text

Cover

More Information
Summary:Brunk and Rothlisberger examine mixed quantum mechanical (QM)/molecular mechanical (MM) molecular dynamics (MD) simulations of biological systems in ground and electronically excited states. They present a basic theory of quantum mechanical phenomena in biological systems, detal the QM/MM approach, discuss applications of QM/MM MD, and analyze high-dimensional data sets.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-3
content type line 23
ObjectType-Review-1
ObjectType-Article-1
ObjectType-Feature-2
ISSN:0009-2665
1520-6890
DOI:10.1021/cr500628b