A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands.
about
QM/MM molecular dynamics studies of metal binding proteinsThe MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesPhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Sanjeevini: a freely accessible web-server for target directed lead molecule discoveryComputational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.Quantum mechanical effect in protein-ligand interaction.Rigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods.The application of quantum mechanics in structure-based drug design.Rigorous treatment of multispecies multimode ligand-receptor interactions in 3D-QSAR: CoMFA analysis of thyroxine analogs binding to transthyretin.Quantitative three dimensional structure linear interaction energy model of 5'-O-[N-(salicyl)sulfamoyl]adenosine and the aryl acid adenylating enzyme MbtA.Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution.Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.Quantum mechanics implementation in drug-design workflows: does it really help?Flooding enzymes: quantifying the contributions of interstitial water and cavity shape to ligand binding using extended linear response free energy calculations.Quantum Mechanics Approaches to Drug Research in the Era of Structural ChemogenomicsBinding affinity prediction for ligands and receptors forming tautomers and ionization species: inhibition of mitogen-activated protein kinase-activated protein kinase 2 (MK2).QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins.Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods.Design, synthesis, and preliminary biological evaluation of pyrrolo[3,4-c]quinolin-1-one and oxoisoindoline derivatives as aggrecanase inhibitors.Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.Computational Exploration for Lead Compounds That Can Reverse the Nuclear Morphology in Progeria.How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?Insights Into the Bifunctional Aphidicolan-16-ß-ol Synthase Through Rapid Biomolecular Modeling Approaches.Molecular Dynamics Studies of Matrix Metalloproteases.Insights into the structural basis of 3,5-diaminoindazoles as CDK2 inhibitors: prediction of binding modes and potency by QM-MM interaction, MESP and MD simulation.On the Mechanism of Action of Dragmacidins I and J, Two New Representatives of a New Class of Protein Phosphatase 1 and 2A Inhibitors.Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes
P2860
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P2860
A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
2005年论文
@zh
2005年论文
@zh-cn
name
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@en
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@nl
type
label
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@en
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@nl
prefLabel
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@en
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@nl
P2093
P2860
P356
P1476
A combination of docking, QM/M ...... ion of metalloprotein ligands.
@en
P2093
Akash Khandelwal
Daniel M Kroll
Dogan Comez
Soumyendu Raha
Viera Lukacova
P2860
P304
P356
10.1021/JM049050V
P407
P50
P577
2005-08-01T00:00:00Z