TUM Library

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Professionals recognize entropy-enthalpy compensation as an important factor in molecular recognition, lead design, water networks, and protein engineering. It can be experimentally studied by proper combinations of diverse spectroscopic approaches with isothermal titration calorimetry and is clearly related to molecular dynamics. So, how should we treat entropy-enthalpy compensation? Is it a stubborn hindrance that solely complicates the predictability of phenomena otherwise laid on the line by Mother Nature? How should we then deal with it? This book dwells on these posers. It combines two chapters written by globally recognized specialists. Chapter 1 deals with general issues and suggests a definite approach to how we may answer the posers. Chapter 2 shows how the approach outlined might be successfully applied in a rational design of enzymes. This might provide other interesting strategic perspectives in the general theoretical physical chemistry field.

Cover -- Half Title -- Title Page -- Copyright Page -- Dedication -- Contents -- Preface -- 1. Entropy-Enthalpy Compensation and Exploratory Factor Analysis of Correlations: Are There Common Points? -- 1.1 Introduction -- 1.2 Results and Discussion -- 1.2.1 Macroscopic Thermodynamics Considered from the Standpoint of van der Waals Equation of State -- 1.2.2 Correctness of Our Macroscopic-Thermodynamic Approach -- 1.2.3 What Is the Actual Difference between Gibbs and Helmholtz Functions? -- 1.2.4 The Actual Physical Sense of the EEC -- 1.2.5 Statistical-Mechanical Standpoint

1.2.6 What Is the Actual Probability Distribution behind the Statistical Mechanics? -- 1.2.7 Bayesian Statistical Thermodynamics of Real Gases -- 1.2.8 Applicability of Linhart's Approach to Real Gases -- 1.2.9 Is There Some Physical Connection between Boltzmann's and Gibbs' Entropy Formulae? -- 1.2.10 Can Our Approach Be Really Productive? -- 1.2.11 A Methodological Perspective -- 1.2.12 What Is the Actual Zest of Our Approach? -- 1.3 Conclusions -- 1.4 Outlook -- Appendix 1 to Chapter -- Appendix 2 to Chapter 1: Methodological Roots and Significance of Energetics -- A2.1 Introduction

A2.2 Energetics Is a Generally Applicable Concept -- A2.2.1 Foreword -- A2.2.2 The First Definition of Entropy -- A2.2.3 Introduction and Preliminary Concepts -- A2.2.4 Succinct Presentation of Thermodynamic Principles -- A2.2.4.1 Joule-Mayer principle -- A2.2.4.2 Principle of Carnot-Clausius -- A2.2.5 Energy and the Forms of Sensitivity -- A2.2.6 Third Part -- A2.2.6.1 The muscle system and energetics -- A2.2.6.2 Analogy between the muscle system and the nervous system -- A2.2.6.3 Energetics and the nervous system -- A2.2.6.4 Energetics and the nervous system (Continued)

A2.2.7 Thermodynamic Design of Some Mental Situations -- A2.2.8 Summary and Conclusions -- A2.3 Our General Conclusion -- A2.3.1 The Balance of Bodies: Types of Body Balance -- A2.3.2 Our Immediate Comment -- A2.4 How to Employ the Ideas of Energetics: A Methodological Reiteration -- A2.4.1 How to Make a Mechanical Theory of Mental Phenomena -- A2.4.2 -- A2.4.3 -- A2.4.4 -- A2.4.5 The Senses: Theory of the Consecutive Images -- A2.4.6 Demential Law by Paul Janet -- A2.4.7 Psychoses -- A2.4.8 Mechanical Representation of Psychic Phenomena -- A2.4.8.1 Mechanism of dementia

A2.4.8.2 Mechanism of sensations -- A2.4.8.3 Mechanism of psychoses -- A2.4.8.4 Consequences -- A2.4.8.5 Influence of the cerebral inertia coefficient -- A2.4.9 Conclusion -- Appendix 3 to Chapter 1: A Methodological Outlook -- 2. Polynomial Exploratory Factor Analysis on Molecular Dynamics Trajectory of the Ras-GAP System: A Possible Theoretical Approach to Enzyme Engineering -- 2.1 Introduction -- 2.2 Results and Discussion -- 2.2.1 Linear Exploratory Factor Analysis Results -- 2.2.2 Nonlinear Exploratory Factor Analysis Results -- 2.3 Detailed Description of the Method

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