Entropy and free energy in structural biology : from thermodynamics, statistical mechanics and computer simulation /: from thermodynamics, statistical mechanics and computer simulation. (2020)

• Record Type: Book
• Further Information: Note: Hagai Meirovitch.
• Authors: Meirovitch, Hagai
• Contents: Contents Preface ..................................................................................................................................................... xv Acknowledgments ...................................................................................................................................xix Author .....................................................................................................................................................xxi Section I Probability Theory 1. Probability and Its Applications ..................................................................................................... 3 1.1 Introduction ............................................................................................................................. 3 1.2 Experimental Probability ........................................................................................................ 3 1.3 The Sample Space Is Related to the Experiment .................................................................... 4 1.4 Elementary Probability Space ................................................................................................ 5 1.5 Basic Combinatorics ............................................................................................................... 6 1.5.1 Permutations ............................................................................................................. 6 1.5.2 Combinations ............................................................................................................ 7 1.6 Product Probability Spaces ..................................................................................................... 9 1.6.1 The Binomial Distribution .......................................................................................11 1.6.2 Poisson Theorem ......................................................................................................11 1.7 Dependent and Independent Events ...................................................................................... 12 1.7.1 Bayes Formula......................................................................................................... 12 1.8 Discrete Probability—Summary .......................................................................................... 13 1.9 One-Dimensional Discrete Random Variables ..................................................................... 13 1.9.1 The Cumulative Distribution Function ....................................................................14 1.9.2 The Random Variable of the Poisson Distribution ..................................................14 1.10 Continuous Random Variables ..............................................................................................14 1.10.1 The Normal Random Variable ................................................................................ 15 1.10.2 The Uniform Random Variable .............................................................................. 15 1.11 The Expectation Value ...........................................................................................................16 1.11.1 Examples ..................................................................................................................16 1.12 The Variance ..........................................................................................................................17 1.12.1 The Variance of the Poisson Distribution ................................................................18 1.12.2 The Variance of the Normal Distribution ................................................................18 1.13 Independent and Uncorrelated Random Variables ............................................................... 19 1.13.1 Correlation .............................................................................................................. 19 1.14 The Arithmetic Average ....................................................................................................... 20 1.15 The Central Limit Theorem .................................................................................................. 21 1.16 Sampling ............................................................................................................................... 23 1.17 Stochastic Processes—Markov Chains ................................................................................ 23 1.17.1 The Stationary Probabilities ................................................................................... 25 1.18 The Ergodic Theorem ........................................................................................................... 26 1.19 Autocorrelation Functions .................................................................................................... 27 1.19.1 Stationary Stochastic Processes .............................................................................. 28 Homework for Students .................................................................................................................... 28 A Comment about Notations ............................................................................................................ 28 References ........................................................................................................................................ 29 Section II Equilibrium Thermodynamics and Statistical Mechanics 2. Classical Thermodynamics ........................................................................................................... 33 2.1 Introduction ........................................................................................................................... 33 2.2 Macroscopic Mechanical Systems versus Thermodynamic Systems .................................. 33 2.3 Equilibrium and Reversible Transformations ....................................................................... 34 2.4 Ideal Gas Mechanical Work and Reversibility ..................................................................... 34 2.5 The First Law of Thermodynamics ...................................................................................... 36 2.6 Joule’s Experiment ................................................................................................................ 37 2.7 Entropy .................................................................................................................................. 39 2.8 The Second Law of Thermodynamics .................................................................................. 40 2.8.1 Maximal Entropy in an Isolated System..................................................................41 2.8.2 Spontaneous Expansion of an Ideal Gas and Probability ....................................... 42 2.8.3 Reversible and Irreversible Processes Including Work ........................................... 42 2.9 The Third Law of Thermodynamics .................................................................................... 43 2.10 Thermodynamic Potentials ................................................................................................... 43 2.10.1 The Gibbs Relation ................................................................................................. 43 2.10.2 The Entropy as the Main Potential ......................................................................... 44 2.10.3 The Enthalpy ........................................................................................................... 45 2.10.4 The Helmholtz Free Energy .................................................................................... 45 2.10.5 The Gibbs Free Energy ........................................................................................... 45 2.10.6 The Free Energy, H (T, μ) ........................................................................................ 46 2.11 Maximal Work in Isothermal and Isobaric Transformations ............................................... 47 2.12 Euler’s Theorem and Additional Relations for the Free Energies ........................................ 48 2.12.1 Gibbs-Duhem Equation .......................................................................................... 49 2.13 Summary ............................................................................................................................... 49 Homework for Students .................................................................................................................... 49 References ..........
• Edition: 1st
• Publisher Details: Boca Raton : CRC Press
• Publication Date: 2020
• Extent: 1 online resource
• Subjects: 572; Biochemistry; Biochemistry -- Statistical methods; Biochemistry -- Computer simulation
• Languages: English
• ISBNs: 9781000072327; 9781000072303; 9781000072310; 9780367854782
• Related ISBNs: 9780367406929
• Notes: Note: Description based on CIP data; resource not viewed.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
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