Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

metadynamics --- natural compounds --- virtual screening --- probe energies --- molecular dynamics simulation --- human ecto-5?-nucleotidase --- neural networks --- quantitative structure-activity relationship (QSAR) --- artificial intelligence --- allosterism --- in silico screening --- drug discovery --- amyloid fibrils --- mechanical stability --- adenosine receptors --- adenosine receptor --- ligand binding --- promiscuous mechanism --- AutoGrid --- dynamic light scattering --- resultant dipole moment --- density-based clustering --- Alzheimer’s disease --- drug design --- biophenols --- enzymatic assays --- all-atom molecular dynamics simulation --- fragment screening --- adenosine --- docking --- molecular docking --- cosolvent molecular dynamics --- turbidimetry --- squalene synthase (SQS) --- molecular recognition --- protein-peptide interactions --- extracellular loops --- FimH --- binding affinity --- rational drug design --- de novo design --- hyperlipidemia --- AR ligands --- aggregation --- property prediction --- PPI inhibition --- deep learning --- proteins --- quantitative structure-property prediction (QSPR) --- protein protein interactions --- boron cluster --- target-focused pharmacophore modeling --- ligand–protofiber interactions --- structure-based drug design --- scoring function --- grid maps --- solvent effect --- adhesion --- molecular dynamics --- Traditional Chinese Medicine --- steered molecular dynamics --- interaction energy --- EphA2-ephrin A1 --- molecular modeling --- method development

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This Special Issue gathers research from different branches of science and engineering disciplines working on experiments and modelling of nanocomposites into one volume. The Guest Editor welcomes papers dedicated to experimental, computational, and theoretical aspects dealing with many important state-of-the-art technologies and methodologies regarding the synthesis, fabrication, characterization, properties, design, and applications, and both finite element analysis and molecular dynamic simulations, of nanocomposite materials and structures. Full papers covering novel topics, extending the frontiers of the science and technology of nanoreinforced composites are encouraged. Reviews covering topics of major interest will be also considered.

ab initio --- critical yield strength --- carbon nanotube --- impact buckling --- elasticity --- molecular dynamics simulation --- magnetism --- coarse-grained model --- 3D fiber-metal laminates --- mechanical property --- interface --- nanocomposites --- interface force fields --- YN --- graphene/Fe composite --- cohesive element --- stability --- ScN --- delamination propagation --- interfaces --- graphene nanoplatelets --- nanoindentation --- pressure --- molecular dynamics --- piezoelectric property --- temperature effect --- Fe-Al --- hardness --- equivalent fiber --- disorder --- Fe3Al --- elastic modulus --- delamination buckling --- CNT agglomeration --- CNTs/epoxy nanocomposites --- boron nitride honeycomb

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Amorphous solid dispersion (ASD) is a powerful formulation technology to improve oral absorption of poorly soluble drugs. Despite their being in existence for more than half a century, controlling ASD performance is still regarded as difficult because of ASD’s natural non-equilibrium. However, recent significant advances in ASD knowledge and technology may enable a much broader use of ASD technology. This Special Issue, which includes 3 reviews and 6 original articles, focuses on recent progresses in ASD technology in hopes of helping to accelerate developmental studies in the pharmaceutical industry. In striving for a deep understanding of ASD non-equilibrium behavior, the Special issue also delves into and makes progress in the theory of soft-matter dynamics.

thermodynamic modeling --- molecular dynamics simulation --- poorly soluble drugs --- amorphous solid dispersions --- dissolution enhancement --- crystallization tendency --- continuous processing --- stability --- milling --- granulation --- thermal analysis --- amorphous --- ball milling --- pharmaceutical glass --- dissolution --- rebamipide --- poloxamer --- classification --- polyelectrolytes --- amorphisation --- self-assembly --- dissolution rate --- miscibility --- bioavailability --- solubility --- evaporation --- mesoporous --- polyelectrolyte excipient matrix --- polymer --- bicaludamide --- phase diagram --- Weibull dissolution model --- spectroscopic techniques --- anticancer drugs --- manufacturing methods --- nucleation --- molecular complex --- nanoaggregates --- enrofloxacin --- accelerated stability test --- solubility enhancement --- amorphous solid dispersion --- tadalafil --- process development --- amorphous polymeric salt --- Wood’s apparatus --- hot melt extrusion --- solid dispersions --- intrinsic dissolution rate --- solid dispersion --- interaction --- crystallization --- spray drying --- characterization --- ciprofloxacin

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Cell membranes are complex structures able to contain the main elements of the cell and to protect them from the external surroundings, becoming the most fundamental interface in Biology. The main subject of this book is the study of the structure and characteristics of lipid membranes in a wide variety of environments, ranging from simple phospholipid membranes to complex systems including proteins, peptides, or oncogenes as well as the analysis of the interactions of the membrane components with small molecules and drugs. The scope of this book is to provide recent developments on membrane structure, composition and function by means of theoretical and experimental techniques, some of them combining computer simulations with available data obtained at the laboratory.This Special Issue aims to report brand new key contributions to the field and also to give an overview about the connection between experiments and computer simulations, addressing fundamental aspects and applied research in biological membranes, with particular attention paid to the applications of computer modeling and simulation to medicine.

peptide --- MD --- GUV --- LUV --- azo-amino acid --- KRas-4B --- mutation --- post-translational modification --- HVR --- anionic plasma membrane --- signaling --- cholesterol --- model membranes --- molecular dynamics --- calorimetry --- Schiff base --- imine --- benzimidazole --- 2,4-dihydroxybenzaldehyde --- neutron reflectometry --- X-ray reflectometry --- small-angle neutron scattering --- small-angle X-ray scattering --- molecular dynamics simulations --- scattering length density profile --- phospholipid membrane --- phosphatidylserine --- cancer cells --- MD simulation --- membrane permeability --- withaferin A --- withanone --- CAPE --- artepillin C --- membrane elasticity --- red blood cells --- hemodynamics --- hemorheology --- microfluidics --- benzothiadiazine derivatives --- drug design --- KCNE3 --- structural dynamics --- lipid bilayers --- molecular dynamics simulation --- membrane mimetic --- n/a

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

J. L. Stark R. Powers Application of NMR and Molecular Docking in Structure-Based Drug Discovery O. Vinogradova J. Qin NMR as a Unique Tool in Assessment and Complex Determination of Weak Protein-Protein Interactions K. Chen N. Tjandra The Use of Residual Dipolar Coupling in Studying Proteins by NMR H. Li H. Sun NMR Studies of Metalloproteins R. Ishima Recent Developments in 15N NMR Relaxation Studies that Probe Protein Backbone Dynamics T. Qureshi N. K. Goto Contemporary Methods in Structure Determination of Membrane Proteins by Solution NMR X. Zhao Protein Structure Determination by Solid-State NMR K. H. Sze Q. Wu H. S. Tse G. Zhu Dynamic Nuclear Polarization: New Methodology and Applications.

Molecular Structure --- Models, Molecular --- Gene Expression --- Amino Acids, Peptides, and Proteins --- Peptide Biosynthesis --- Computer Simulation --- Spectrum Analysis --- Computing Methodologies --- Biochemical Processes --- Chemistry Techniques, Analytical --- Genetic Processes --- Chemical Phenomena --- Chemicals and Drugs --- Metabolism --- Models, Theoretical --- Biochemical Phenomena --- Investigative Techniques --- Genetic Phenomena --- Chemical Processes --- Phenomena and Processes --- Information Science --- Metabolic Phenomena --- Analytical, Diagnostic and Therapeutic Techniques and Equipment --- Proteins --- Protein Biosynthesis --- Molecular Dynamics Simulation --- Magnetic Resonance Spectroscopy --- Chemistry --- Physical Sciences & Mathematics --- Organic Chemistry --- Biomolecules --- Nuclear magnetic resonance spectroscopy. --- Spectra. --- NMR spectroscopy --- Spectroscopy, NMR --- Spectroscopy, Nuclear magnetic resonance --- Biological molecules --- Chemistry. --- Bioorganic chemistry. --- Proteins. --- Bioorganic Chemistry. --- Protein Science. --- Nuclear spectroscopy --- Knight shift --- Molecules --- Molecular biology --- Biochemistry. --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Biology --- Medical sciences --- Bio-organic chemistry --- Biological organic chemistry --- Biochemistry --- Chemistry, Organic --- Composition --- Proteins . --- Proteids --- Polypeptides --- Proteomics --- Biomolecules - Spectra --- Nuclear magnetic resonance spectroscopy --- Proteins - Spectra