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English language --- Item response theory. --- Examinations.

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In this volume, a detailed description of cutting-edge computational methods applied to protein modelling as well as specific applications are presented. Chapters include: quantum mechanical calculations on small protein models, the application of Car-Parrinello simulations to enzyme mechanisms, recent development of QM/MM methods, polarizable force fields, protein electrostatics, coarse-grained models, structure prediction of transmembrane proteins, molecular dynamics related to NMR spectroscopy, ligand docking, finite element methods for proteins as well as absorption-distribution-metabolism-excretion-toxicity prediction based on protein structures. An emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight into up-to-date protein modelling. A large number of descriptive, colour figures will allow the reader to get a pictorial representation of complicated structural issues.

Chemical structure --- Organic chemistry --- Organic chemistry --- Chemistry --- General biochemistry --- Computer. Automation --- organische chemie --- organische chemie --- protein-engineering --- biochemie --- chemie --- informatica --- eiwitten --- moleculaire biologie --- enzymen

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HONGRIE --- COOPERATIVE AGRICOLE --- LEGISLATION --- HONGRIE --- COOPERATIVE AGRICOLE --- LEGISLATION

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This book collects research papers on the philosophical foundations of probability, causality, spacetime and quantum theory. The papers are related to talks presented in six subsequent workshops organized by The Budapest-Kraków Research Group on Probability, Causality and Determinism. Coverage consists of three parts. Part I focuses on the notion of probability from a general philosophical and formal epistemological perspective. Part II applies probabilistic considerations to address causal questions in the foundations of quantum mechanics. Part III investigates the question of indeterminism in spacetime theories. It also explores some related questions, such as decidability and observation. The contributing authors are all philosophers of science with a strong background in mathematics or physics. They believe that paying attention to the finer formal details often helps avoiding pitfalls that exacerbate the philosophical problems that are in the center of focus of contemporary research. The papers presented here help make explicit the mathematical-structural assumptions that underlie key philosophical argumentations. This formally rigorous and conceptually precise approach will appeal to researchers and philosophers as well as mathematicians and statisticians.

Philosophy. --- Epistemology. --- Mathematics --- Probabilities. --- Quantum physics. --- Philosophy of Mathematics. --- Quantum Physics. --- Probability Theory and Stochastic Processes. --- Classical Mechanics. --- Quantum theory. --- Causality (Physics) --- Probability --- Statistical inference --- Combinations --- Chance --- Least squares --- Mathematical statistics --- Risk --- Causality --- Heisenberg uncertainty principle --- Nuclear physics --- Physics --- Quantum theory --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Mechanics --- Thermodynamics --- Philosophy --- Mathematics-Philosophy. --- Distribution (Probability theory. --- Mechanics. --- Genetic epistemology. --- Developmental psychology --- Knowledge, Theory of --- Classical mechanics --- Newtonian mechanics --- Dynamics --- Distribution functions --- Frequency distribution --- Characteristic functions --- Probabilities --- Mathematics—Philosophy. --- Epistemology --- Theory of knowledge --- Psychology

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A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.

Biochemistry --- Enzyme kinetics. --- Quantum biochemistry. --- Ligand binding (Biochemistry) --- Mathematical models. --- Biochemistry. --- Chemistry, Physical organic. --- Chemistry. --- Biochemistry, general. --- Physical Chemistry. --- Computer Applications in Chemistry. --- Biological and Medical Physics, Biophysics. --- Physical chemistry. --- Chemoinformatics. --- Biophysics. --- Biological physics. --- Biological physics --- Biology --- Medical sciences --- Physics --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Chemistry --- Information science --- Computational chemistry --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Data processing --- Composition --- Binding, Ligand (Biochemistry) --- Dye-ligand affinity chromatography --- Radioligand assay --- Biochemistry, Quantum --- Biology, Quantum --- Quantum biology --- Quantum chemistry --- Dynamics, Enzyme --- Enzyme dynamics --- Enzymes --- Kinetics, Enzyme --- Chemical kinetics --- Kinetics