Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules
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Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics SimulationsInhibition of Peroxidase Activity of Cytochrome c: De Novo Compound Discovery and ValidationStructure-based druggability assessment of the mammalian structural proteome with inclusion of light protein flexibilitypMD-Membrane: A Method for Ligand Binding Site Identification in Membrane-Bound ProteinsOpen source molecular modelingParameter choice matters: validating probe parameters for use in mixed-solvent simulations.Investigational inhibitors of PTP4A3 phosphatase as antineoplastic agents.Targeting YAP/TAZ-TEAD protein-protein interactions using fragment-based and computational modeling approaches.Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.Improving protocols for protein mapping through proper comparison to crystallography data.Druggable protein interaction sites are more predisposed to surface pocket formation than the rest of the protein surfaceInclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approachBinding hotspots on K-ras: consensus ligand binding sites and other reactive regions from probe-based molecular dynamics analysis.Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug designIdentifying binding hot spots on protein surfaces by mixed-solvent molecular dynamics: HIV-1 protease as a test caseLessons from Hot Spot Analysis for Fragment-Based Drug Discovery.In silico discovery of substituted pyrido[2,3-d]pyrimidines and pentamidine-like compounds with biological activity in myotonic dystrophy models.The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins.CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites.Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems.Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.LIBSA--a method for the determination of ligand-binding preference to allosteric sites on receptor ensemblesAntivirals for allosteric inhibition of Zika virus using a homology model and experimentally determined structure of envelope protein.Computational solvent mapping in structure-based drug design.Review structure- and dynamics-based computational design of anticancer drugs.Computational allosteric ligand binding site identification on Ras proteins.Signaling within Allosteric Machines: Signal Transmission Pathways Inside G Protein-Coupled Receptors.Computational functional group mapping for drug discovery.Direct Comparison of Amino Acid and Salt Interactions with Double-Stranded and Single-Stranded DNA from Explicit-Solvent Molecular Dynamics Simulations.Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors.Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations.Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.Predicting drug-target interactions using probabilistic matrix factorization.A general model for predicting the binding affinity of reversibly and irreversibly dimerized ligands.Allosteric Modulation of Intact γ-Secretase Structural Dynamics.Opportunities and Challenges in the Discovery of Allosteric Modulators of GPCRs.Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.The importance of hydration thermodynamics in fragment-to-lead optimization.In Silico Studies of Small Molecule Interactions with Enzymes Reveal Aspects of Catalytic Function
P2860
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P2860
Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules
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
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Druggability Assessment of All ...... he Presence of Probe Molecules
@ast
Druggability Assessment of All ...... he Presence of Probe Molecules
@en
Druggability Assessment of All ...... he Presence of Probe Molecules
@nl
type
label
Druggability Assessment of All ...... he Presence of Probe Molecules
@ast
Druggability Assessment of All ...... he Presence of Probe Molecules
@en
Druggability Assessment of All ...... he Presence of Probe Molecules
@nl
prefLabel
Druggability Assessment of All ...... he Presence of Probe Molecules
@ast
Druggability Assessment of All ...... he Presence of Probe Molecules
@en
Druggability Assessment of All ...... he Presence of Probe Molecules
@nl
P2860
P3181
P356
P1476
Druggability Assessment of All ...... he Presence of Probe Molecules
@en
P2093
Ahmet Bakan
Ami S Lakdawala
P2860
P304
P3181
P356
10.1021/CT300117J
P577
2012-07-10T00:00:00Z