MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.
about
Molecular basis of HHQ biosynthesis: molecular dynamics simulations, enzyme kinetic and surface plasmon resonance studies.Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamicsStructural and dynamic requirements for optimal activity of the essential bacterial enzyme dihydrodipicolinate synthaseThe pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor.CO Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human CytoglobinP450cin Active Site Water: Implications for Substrate Binding and Solvent AccessibilityImproving protein-ligand binding site prediction accuracy by classification of inner pocket points using local featuresStructure-based druggability assessment of the mammalian structural proteome with inclusion of light protein flexibilityMolecular insights into the dynamics of pharmacogenetically important N-terminal variants of the human β2-adrenergic receptorpMD-Membrane: A Method for Ligand Binding Site Identification in Membrane-Bound ProteinsIdentification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides GenusHow Intrinsic Molecular Dynamics Control Intramolecular Communication in Signal Transducers and Activators of Transcription Factor STAT5Access Path to the Ligand Binding Pocket May Play a Role in Xenobiotics Selection by AhROpen source molecular modelingMolecular dynamics study of HIV-1 RT-DNA-nevirapine complexes explains NNRTI inhibition and resistance by connection mutationsEmerging Computational Methods for the Rational Discovery of Allosteric Drugs.Exploring the binding properties and structural stability of an opsin in the chytrid Spizellomyces punctatus using comparative and molecular modeling.Unique residues in the ATP gated human P2X7 receptor define a novel allosteric binding pocket for the selective antagonist AZ10606120.New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.Visualisation of variable binding pockets on protein surfaces by probabilistic analysis of related structure sets.Equilibrium fluctuations of a single folded protein reveal a multitude of potential cryptic allosteric sites.Cholesterol ester oxidation by mycobacterial cytochrome P450.POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume CharacteristicsTRAPP webserver: predicting protein binding site flexibility and detecting transient binding pockets.Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations.Discovery of multiple hidden allosteric sites by combining Markov state models and experimentsMDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectoriesStructural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2.Structure-based virtual screening for drug discovery: principles, applications and recent advances.Binding hotspots on K-ras: consensus ligand binding sites and other reactive regions from probe-based molecular dynamics analysis.Conformational analysis of the DFG-out kinase motif and biochemical profiling of structurally validated type II inhibitors.Epock: rapid analysis of protein pocket dynamics.Molecular dynamics study of naturally existing cavity couplings in proteins.Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7.Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease.Oxygen diffusion pathways in a cofactor-independent dioxygenase.Pocket-based drug design: exploring pocket spaceStructural insights and functional implications of inter-individual variability in β2-adrenergic receptorThe Critical Role Of VP1 In Forming The Necessary Cavities For Receptor-mediated Entry Of FMDV To The Host Cell.Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.
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P2860
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@en
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@nl
type
label
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@en
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@nl
prefLabel
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@en
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@nl
P2860
P356
P1433
P1476
MDpocket: open-source cavity d ...... lecular dynamics trajectories.
@en
P2093
F Javier Luque
Peter Schmidtke
P2860
P304
P356
10.1093/BIOINFORMATICS/BTR550
P407
P577
2011-10-03T00:00:00Z