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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