000			04751nam a22005055i 4500
001			978-90-481-3034-4
003			DE-He213
005			20140220084556.0
007			cr nn 008mamaa
008			100803s2010 ne | s |||| 0|eng d
020			_a9789048130344 _9978-90-481-3034-4
024	7		_a10.1007/978-90-481-3034-4 _2doi
050		4	_aQD450-801
072		7	_aPNRP _2bicssc
072		7	_aSCI013050 _2bisacsh
082	0	4	_a541.2 _223
100	1		_aPaneth, Piotr. _eeditor.
245	1	0	_aKinetics and Dynamics _h[electronic resource] : _bFrom Nano- to Bio-Scale / _cedited by Piotr Paneth, Agnieszka Dybala-Defratyka.
264		1	_aDordrecht : _bSpringer Netherlands : _bImprint: Springer, _c2010.
300			_aXVIII, 530 p. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aChallenges and Advances in Computational Chemistry and Physics ; _v12
505	0		_aCa2+ Reactivity in the Gas Phase. Bonding, Catalytic Effects and Coulomb Explosions -- From the Gas Phase to a Lipid Membrane Environment: DFT and MD Simulations of Structure and Dynamics of Hydrogen-Bonded Solvates of Bifunctional Heteroazaaromatic Compounds -- Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond -- Design of Catalysts for Asymmetric Organic Reactions Through Density Functional Calculations -- Reactive Processes with Molecular Simulations -- Theoretical Studies of Polymerisation Reactions -- Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics -- Simulation of Charge Transfer in DNA -- Quantum-Mechanical Molecular Dynamics of Charge Transfer -- Beyond Standard Quantum Chemical Semi-Classic Approaches: Towards a Quantum Theory of Enzyme Catalysis -- Molecular Dynamics Simulations: Difficulties, Solutions and Strategies for Treating Metalloenzymes -- QM/MM Energy Functions, Configuration Optimizations, and Free Energy Simulations of Enzyme Catalysis -- Computational Modeling of Biological Systems: The LDH Story -- Enzyme Dynamics and Catalysis: Insights from Simulations -- Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study -- Challenges for Computer Simulations in Drug Design -- Interpretation of Kinetic Isotope Effects in Enzymatic Cleavage of Carbon-Hydrogen Bonds -- Tunneling Transmission Coefficients: Toward More Accurate and Practical Implementations -- Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions.
520			_aComputational chemistry is a rapidly developing discipline. This is due to the development of faster algorithms and the increasing power of computers. This book explores the novel applications of these computational tools by focusing on studies which feature chemical and biochemical reactions at various scales and environments. Kinetics and Dynamics: from Nano- to Bio-Scale presents numerous examples which range from simple reactions in the gas phase to polymerization to complex biochemical systems. The reader is shown how the complexity of these systems necessitates the use of different theoretical approaches and methodologies hence broadening our understanding of these fundamental phenomena. Kinetics and Dynamics: from Nano- to Bio- Scale consists of a collection of chapters written by experts in the field. Their contributions have been selected to illustrate a variety of systems and techniques. Whilst it is impossible to be exhaustive on this subject within a single volume, an attempt has been made to describe different systems of interest in the life sciences. This book provides contemporary and comprehensive reference material. It is useful for graduate students as well as independent scientists either entering the field of computational chemistry for the first time or those who are aiming to augment their expertise.
650		0	_aChemistry.
650		0	_aMedicine.
650		0	_aChemistry, Physical organic.
650		0	_aMaterials.
650	1	4	_aChemistry.
650	2	4	_aTheoretical and Computational Chemistry.
650	2	4	_aPhysical Chemistry.
650	2	4	_aMaterials Science, general.
650	2	4	_aMolecular Medicine.
700	1		_aDybala-Defratyka, Agnieszka. _eeditor.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9789048130337
830		0	_aChallenges and Advances in Computational Chemistry and Physics ; _v12
856	4	0	_uhttp://dx.doi.org/10.1007/978-90-481-3034-4
912			_aZDB-2-CMS
999			_c113249 _d113249