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.