Computational studies of RNA and DNA (Challenges and Advances in Computational Chemistry and Physics, 2)

This book integrates 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.

Computational Studies of RNA and DNA

Jiri Sponer and Filip Lankas

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 studied include:

• Accurate calculations of base pairing energies
• Electronic properties of nucleic acids and electron transfer, through various types of nucleic acid
• Calculating DNA elasticity

This book is ideally suited to academics and researchers in organic and computational chemistry 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 introductory information to non-specialists to enter and understand this field.