Computational studies of RNA and DNA

By: JirÃ Å poner (Editor), Filip LankaÅ¡ (Editor)

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Hardcover | 20 September 2006

At a Glance

Hardcover
652 Pages

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23.39 x 15.6 x 3.51

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Computational Studies of RNA and DNA includes, in an integrated way, modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus given to the MD field. It gives an equal emphasis to the leading methods and applications while successes, as well as pitfalls of the computational techniques are discussed.

The systems and problems considered include:

- Basic principles of nucleic acid structure and structural databases
- Introduction to key molecular modelling tools and methods
- Application of atomistic simulations to a wide variety of DNA and RNA systems
- Accurate QM calculations of base pairing, stacking and cation binding
- Charge transfer, excited states and NMR parameters
- Calculating mechanical properties of nucleic acids
- Mesoscopic simulation of DNA, chromatin modelling

This book is ideally suited to academics and researchers in organic and computational chemistry, structural molecular biology and biophysics as well as biochemistry, and particularly those interested in the molecular modelling of nucleic acids.

Besides the state-of-the-art science, the book also provides extensive introductory information for non-specialists and students to enter and understand this field.

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Basics of nucleic acid structure	p. 1
Using amber to simulate DNA and RNA	p. 45
Theoretical studies of nucleic acids and nucleic acid-protein complexes using charmm	p. 73
Continuum solvent models to study the structure and dynamics of nucleic acids and complexes with ligands	p. 95
Data mining of molecular dynamic trajectories of nucleic acids	p. 121
Enhanced sampling methods for atomistic simulation of nucleic acids	p. 147
Modeling DNA deformation	p. 169
Molecular dynamics simulations and free energy calculations on protein-nucleic acid complexes	p. 211
DNA simulation benchmarks as revealed by X-ray structures	p. 235
RNA : the cousin left behind becomes a star	p. 259
Molecular dynamics simulations of RNA systems : importance of the initial conditions	p. 283
Molecular dynamics simulations of nucleic acids	p. 301
Using computer simulations to study decoding by the ribosome	p. 327
Base stacking and base pairing	p. 343
Interaction of metal cations with nucleic acids and their building units	p. 389
Proton transfer in DNA base pairs	p. 411
Comparative study of quantum mechanical methods related to nucleic acid bases : electronic spectra, excited state structures and interactions	p. 433
Substituent effects on hydrogen bonds in DNA	p. 463
Computational modeling of charge transfer in DNA	p. 485
Quantum chemical calculations of NMR parameters	p. 513
The importance of entropic factors in DNA behaviour : insights from simulations	p. 537
Sequence-dependent harmonic deformability of nucleic acids inferred from atomistic molecular dynamics	p. 559
Simulation of equilibrium and dynamic properties of large DNA molecules	p. 579
Chromatin simulations	p. 605
Table of Contents provided by Blackwell. All Rights Reserved.

Computational studies of RNA and DNA

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Hardcover

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