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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

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Pharmacosynthesis. Pharmacochemistry --- Biomolecules --- Proteins --- Molecules --- Drugs --- Ligand binding (Biochemistry) --- Biomolécules --- Protéines --- Molécules --- Médicaments --- Ligands (Biochimie) --- Structure --- Computer simulation. --- Models --- Design --- Simulation par ordinateur --- Modèles --- Conception --- Fixation --- Computer simulation --- 539.2 --- -Drugs --- -Ligand binding (Biochemistry) --- -Molecules --- -Proteins --- -#WSCH:AAS2 --- 681.3*D48 --- 681.3*D48 Performance: measurements; modeling and prediction; monitors; operational analysis; queuing theory; simulation; stochastic analysis (Operating systems)--See also {?681.3*C2}; {681.3*D28}; {681.3*I6} --- Performance: measurements; modeling and prediction; monitors; operational analysis; queuing theory; simulation; stochastic analysis (Operating systems)--See also {?681.3*C2}; {681.3*D28}; {681.3*I6} --- Proteids --- Polypeptides --- Proteomics --- Binding, Ligand (Biochemistry) --- Biochemistry --- Dye-ligand affinity chromatography --- Radioligand assay --- Medicaments --- Medications --- Medicine (Drugs) --- Medicines (Drugs) --- Pharmaceuticals --- Prescription drugs --- Bioactive compounds --- Medical supplies --- Pharmacopoeias --- Chemotherapy --- Materia medica --- Pharmacology --- Pharmacy --- Biological molecules --- Molecular biology --- 539.2 Properties and structure of molecular systems --- Properties and structure of molecular systems --- -Computer simulation --- Biomolécules --- Protéines --- Molécules --- Médicaments --- Modèles --- #WSCH:AAS2 --- Structure&delete& --- Design&delete& --- Models&delete& --- Drugs - Design - Computer simulation --- Biomolecules - Structure - Computer simulation --- Proteins - Structure - Computer simulation --- Ligand binding (Biochemistry) - Computer simulation --- Molecules - Models - Computer simulation

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Speci?c binding of a ligand to a receptor is a key step in a variety of biol- ical processes, such as immune reactions, enzyme cascades, or intracellular transport processes. The ligand-receptor terminology implies that the rec- tor molecule is signi?cantly larger than the ligand, and the term bioactive conformation  usually characterizes the conformation of a ligand when it is bound to a receptor. In a more general sense, bioactive conformation applies toanymoleculeinabiologicallyrelevantboundstateregardlessofsizecons- erations. Mostofthecontributions tothisbookaddressligandsthat aremuch smaller than their receptors. X-ray crystallography and high resolution NMR spectroscopy are the two main experimental techniques used to study bioactive conformations. The- fore,the twovolumes ofthisbookcover approachesthat use either ofthetwo techniques, or a combination thereof. The combination of X-ray crystallog- phy and NMR spectroscopy is particularly useful when a crystal structure of areceptorprotein,butnotofthereceptorprotein-ligandcomplex,isavailable. Anumberofexperimentaltechniquestoanalyzethebioactiveconformationof aligandwithNMRarebasedontheobservationoftheresonancesignalsofthe free ligand that is in exchange with the bound ligand. Several chapters focus onsuchapproachesthat rangefromclassical transferredNOEexperiments, totransferred dipolar couplings,toSTD (saturation transfer difference) NMR techniques. Incaseswhere tightbinding inthesub-nanomolar rangeprevents the analysis of the bioactive conformation via free ligand signals, the ligand- proteincomplexhas tobeanalyzed withproteinNMR-based techniques orby crystallography.Sincethisareahasbeenthesubjectofmanyreviewsandmo- graphsitwill not be covered here in particular detail. As a unifying theme, all contributionstargetthequestionofhowmolecular recognitionofbiologically active molecules is achieved on the atomic scale. Depending on the research topic the results from these studies have a strong impact not only in basic research but also in several ?elds of application ranging frompharmaceutical applications tothe use of biomolecules as, for example, cryoprotectants.

Chemistry. --- Organic Chemistry. --- Biochemistry, general. --- Physical Chemistry. --- Medicinal Chemistry. --- Analytical Chemistry. --- Analytical biochemistry. --- Chemistry, Organic. --- Physical organic chemistry --- Biochemistry. --- Chimie --- Biochimie analytique --- Chimie organique --- Chimie organique physique --- Biochimie --- Conformational analysis --- Bioactive compounds --- Ligand binding (Biochemistry) --- Molecular Conformation --- Binding Sites --- Ligands --- Nuclear Magnetic Resonance, Biomolecular --- Protein Binding --- Analysis --- Chemistry --- Biochemistry --- Physical Sciences & Mathematics --- 577.354.3 --- Chemoreception --- 577.354.3 Chemoreception --- Conformational analysis. --- Analysis. --- Binding, Ligand (Biochemistry) --- Analysis, Conformational --- Biologically active compounds --- Compounds, Bioactive --- Compounds, Biologically active --- Compounds, Physiologically active --- Physiologically active compounds --- Analytical chemistry. --- Organic chemistry. --- Physical chemistry. --- Medicinal chemistry. --- Dye-ligand affinity chromatography --- Radioligand assay --- Molecular rotation --- Chemicals --- Chemistry, Physical organic. --- Analytic biochemistry --- Chemistry, Analytic --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Biology --- Medical sciences --- Organic chemistry --- Composition --- Bioanalytic chemistry --- Bioanalytical chemistry --- Analytical chemistry --- Analysis, Chemical --- Analytic chemistry --- Chemical analysis --- Chemistry, Medical and pharmaceutical --- Chemistry, Pharmaceutical --- Drug chemistry --- Drugs --- Medical chemistry --- Medicinal chemistry --- Pharmacochemistry --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Bioactive compounds - Analysis

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Nucleic acids --- Proteins --- Enzymes --- Physical biochemistry --- Macromolecules --- Ligand binding (Biochemistry) --- Protein folding --- Polypeptides --- Nucleic acid hybridization --- Catalysis --- DNA --- DNA-protein interactions --- RNA --- RNA-protein interactions --- Nucleic Acids --- 577.122 --- Gene Products, Protein --- Gene Proteins --- Protein --- Protein Gene Products --- Proteins, Gene --- Molecular Mechanisms of Pharmacological Action --- 577.122 Protein metabolism --- Protein metabolism --- Nucleic Acid --- Acid, Nucleic --- Acids, Nucleic --- Interactions, RNA-protein --- Protein-RNA interactions --- RNA-protein binding --- Protein binding --- Ribonucleic acid --- Ribose nucleic acid --- Ribose --- DNA-protein binding --- Interactions, DNA-protein --- Protein-DNA interactions --- DNA-ligand interactions --- Deoxyribonucleic acid --- Desoxyribonucleic acid --- Thymonucleic acid --- TNA (Nucleic acid) --- Deoxyribose --- Genes --- Activation (Chemistry) --- Chemistry, Physical and theoretical --- Surface chemistry --- Enzyme regulation --- Regulation of enzyme activity --- Biological control systems --- Cytogenetics --- Cytology --- Hybridization --- Polynucleotides --- Biomolecules --- Biopolymers --- Peptides --- Denaturation of proteins --- Protein denaturation --- Protein unfolding --- Unfolding of proteins --- Coagulation --- Folding of proteins --- Protein conformation --- Biocatalysts --- Ferments --- Soluble ferments --- Catalysts --- Enzymology --- Binding, Ligand (Biochemistry) --- Biochemistry --- Dye-ligand affinity chromatography --- Radioligand assay --- Molecules --- Supramolecular chemistry --- Biophysical chemistry --- Physical organic chemistry --- Proteids --- Proteomics --- Conformation --- Denaturation --- Structure --- Regulation --- Technique --- Unfolding --- Folding