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Origins of Structural Flexibility in Protein-Based Supramolecular Polymers Revealed by DEER SpectroscopyInvestigation into the feasibility of thioditaloside as a novel scaffold for galectin-3-specific inhibitorsPonatinib is a pan-BCR-ABL kinase inhibitor: MD simulations and SIE studyThe impact of small molecule binding on the energy landscape of the intrinsically disordered protein C-mycModeling of arylamide helix mimetics in the p53 peptide binding site of hDM2 suggests parallel and anti-parallel conformations are both stable.The influence of 150-cavity binders on the dynamics of influenza A neuraminidases as revealed by molecular dynamics simulations and combined clusteringLigand clouds around protein clouds: a scenario of ligand binding with intrinsically disordered proteinsExploration of virtual candidates for human HMG-CoA reductase inhibitors using pharmacophore modeling and molecular dynamics simulationsEvidence that Chemical Chaperone 4-Phenylbutyric Acid Binds to Human Serum Albumin at Fatty Acid Binding SitesLinear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability EstimationInhibitory Effect of Bridged Nucleosides on Thermus aquaticus DNA Polymerase and Insight into the Binding InteractionsFreeSolv: a database of experimental and calculated hydration free energies, with input filesPredictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsSticky swinging arm dynamics: studies of an acyl carrier protein domain from the mycolactone polyketide synthaseLessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.In silico 3D structure modeling and inhibitor binding studies of human male germ cell-associated kinase.Lipid converter, a framework for lipid manipulations in molecular dynamics simulationsConverging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.Robotic QM/MM-driven maturation of antibody combining sitesLipid-associated aggregate formation of superoxide dismutase-1 is initiated by membrane-targeting loops.Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.The role of dimer asymmetry and protomer dynamics in enzyme catalysis.Engineering Nucleotide Specificity of Succinyl-CoA Synthetase in Blastocystis: The Emerging Role of Gatekeeper ResiduesLigandbook: an online repository for small and drug-like molecule force field parameters.A fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration.Molecular Simulations of Carbohydrates with a Fucose-Binding Burkholderia ambifaria Lectin Suggest Modulation by Surface Residues Outside the Fucose-Binding Pocket.All muscarinic acetylcholine receptors (M1-M5) are expressed in murine brain microvascular endothelium.Computational and Experimental Characterization of Patient Derived Mutations Reveal an Unusual Mode of Regulatory Spine Assembly and Drug Sensitivity in EGFR Kinase.Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations.Toward a rationale for the PTC124 (Ataluren) promoted readthrough of premature stop codons: a computational approach and GFP-reporter cell-based assayIn silico antitubercular activity analysis of benzofuran and naphthofuran derivatives.In silico discovery of potential VEGFR-2 inhibitors from natural derivatives for anti-angiogenesis therapy.Comparative molecular modeling study of Arabidopsis NADPH-dependent thioredoxin reductase and its hybrid protein.Molecular mechanisms in the activation of abscisic acid receptor PYR1.In silico design of anti-atherogenic biomaterials.Insights into the species-specific TLR4 signaling mechanism in response to Rhodobacter sphaeroides lipid A detection.Structural dynamics of human telomeric G-quadruplex loops studied by molecular dynamics simulations.Probing the binding of Syzygium-derived α-glucosidase inhibitors with N- and C-terminal human maltase glucoamylase by docking and molecular dynamics simulation.Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.HADDOCK(2P2I): a biophysical model for predicting the binding affinity of protein-protein interaction inhibitors.
P2860
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P2860
description
2012 nî lūn-bûn
@nan
2012 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2012年の論文
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2012年論文
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2012年論文
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2012年論文
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2012年論文
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2012年論文
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2012年论文
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Alan W Sousa da Silva
P2860
P2888
P3181
P356
10.1186/1756-0500-5-367
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P577
2012-07-23T00:00:00Z
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1027817710