Jirí Šponer – författare
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4 produkter
4 produkter
2 119 kr
Skickas inom 10-15 vardagar
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 modellingThis 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.
2 119 kr
Skickas inom 10-15 vardagar
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 modellingThis 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.
Del 1 - Computational Chemistry: Reviews Of Current Trends
Computational Chemistry: Reviews Of Current Trends, Vol. 1
Inbunden, Engelska, 1996
1 574 kr
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This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.
Del 5 - Computational Chemistry: Reviews Of Current Trends
Computational Chemistry: Reviews Of Current Trends, Vol. 5
Inbunden, Engelska, 2000
1 798 kr
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This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger equation for two electrons and focuses on the development of propagators to the solution.The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, along with examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the prediction of the effects of halogeno-substitutions on their structures and properties.