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Biomolecules - Structure - Computer simulation - Congresses. --- Biomolecules - Structure - Mathematical models - Congresses. --- Proteins - Structure - Computer simulation - Congresses. --- Proteins - Structure - Mathematical models - Congresses.

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Biomolecules --- Proteins --- Molecules --- Drugs --- Biomolécules --- Protéines --- Molécules --- Médicaments --- Structure --- Computer simulation --- Models --- Design --- Simulation par ordinateur --- Modèles --- Conception --- Ligand binding (Biochemistry) --- Biomolecules - Structure - Computer simulation --- Proteins - Structure - Computer simulation --- Molecules - Models - Computer simulation --- Drugs - Design - Computer simulation --- Ligand binding (Biochemistry) - Computer simulation

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Multiscale Approaches to Protein Modeling is a comprehensive review of the most advanced multiscale methods for protein structure prediction, computational studies of protein dynamics, folding mechanisms and macromolecular interactions. The approaches span a wide range of the levels of coarse-grained representations, various sampling techniques and variety of applications to biomedical and biophysical problems. Thanks to enormous progress in sequencing of genomic data, we presently know millions of protein sequences. At the same time, the number of experimentally solved protein structures is much smaller, ca. 60,000. This is because of the large cost of structure determination. Thus, theoretical, in silico, prediction of protein structures and dynamics is essential for understanding the molecular basis of drug action, metabolic and signaling pathways in living cells, designing new technologies in the life science and material sciences. Unfortunately, a “brute force” approach remains impractical. Folding of a typical protein (in vivo or in vitro) takes milliseconds to minutes, while state-of-the-art all-atom molecular mechanics simulations of protein systems can cover only a time period range of nanosecond to microseconds. This is the reason for the enormous progress in development of various mutiscale modeling techniques, applied to protein structure prediction, modeling of protein dynamics and folding pathways, in silico protein engineering, model-aided interpretation of experimental data, modeling of macromolecular assemblies and theoretical studies of protein thermodynamics. Coarse-graining of the proteins’ conformational space is a common feature of all these approaches, although the details and the underlying physical models span a very broad spectrum.

Models, Molecular. --- Proteins -- Structure -- Computer simulation. --- Proteins. --- Proteins --- Multiscale modeling --- Chemistry --- Human Anatomy & Physiology --- Health & Biological Sciences --- Physical Sciences & Mathematics --- Animal Biochemistry --- Biochemistry --- Mathematical models --- Multiscale modeling. --- Mathematical models. --- Multi-scale modeling --- Multiscale models --- Proteids --- Life sciences. --- Bioinformatics. --- Life Sciences. --- Protein Science. --- Protein Structure. --- Computational Biology/Bioinformatics. --- Multivariate analysis --- Biomolecules --- Polypeptides --- Proteomics --- Biochemistry. --- Bio-informatics --- Biological informatics --- Biology --- Information science --- Computational biology --- Systems biology --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Medical sciences --- Data processing --- Composition --- Proteins . --- Proteins - Mathematical models

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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