Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.
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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities3'-axial CH2 OH substitution on glucopyranose does not increase glycogen phosphorylase inhibitory potency. QM/MM-PBSA calculations suggest whyDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsBlockade of neuronal α7-nAChR by α-conotoxin ImI explained by computational scanning and energy calculationsTricyclic GyrB/ParE (TriBE) inhibitors: a new class of broad-spectrum dual-targeting antibacterial agentsThe interaction of RNA helicase DDX3 with HIV-1 Rev-CRM1-RanGTP complex during the HIV replication cyclePredicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA MethodInsights into the Interactions of Fasciola hepatica Cathepsin L3 with a Substrate and Potential Novel Inhibitors through In Silico ApproachesMolecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhACharacterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models.Molecular dynamics approach to probe PKCβII-ligand interactions and influence of crystal water molecules on these interactions.Understanding the microscopic binding mechanism of hydroxylated and sulfated polybrominated diphenyl ethers with transthyretin by molecular docking, molecular dynamics simulations and binding free energy calculations.Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin.Vitamin D analogs combined with 5-fluorouracil in human HT-29 colon cancer treatment.Agonist and antagonist binding to the nuclear vitamin D receptor: dynamics, mutation effects and functional implications.Structural and dynamic basis of human cytochrome P450 7B1: a survey of substrate selectivity and major active site access channels.Virtual screening using molecular simulations.Effects of HCM cTnI mutation R145G on troponin structure and modulation by PKA phosphorylation elucidated by molecular dynamics simulationsKECSA-Movable Type Implicit Solvation Model (KMTISM).Mechanism of inhibition of the human sirtuin enzyme SIRT3 by nicotinamide: computational and experimental studiesGlycopeptide analogues of PSGL-1 inhibit P-selectin in vitro and in vivo.Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13LPredicting folding free energy changes upon single point mutationsInvestigating DNA Binding and Conformational Variation in Temperature Sensitive p53 Cancer Mutants Using QM-MM Simulations.Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations.Discovery of Novel Haloalkane Dehalogenase Inhibitors.Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agentsIdentification of Binding Mode and Prospective Structural Features of Novel Nef Protein Inhibitors as Potential Anti-HIV Drugs.Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.β-sitosterol interacts with pneumolysin to prevent Streptococcus pneumoniae infection.StAR-related lipid transfer domain protein 5 binds primary bile acids.Co-solvation effect on the binding mode of the α-mangostin/β-cyclodextrin inclusion complexPeptides derived from CXCL8 based on in silico analysis inhibit CXCL8 interactions with its receptor CXCR1.Accurate calculation of the absolute free energy of binding for drug molecules.Discovering new mTOR inhibitors for cancer treatment through virtual screening methods and in vitro assays.Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations.Molecular Basis of S100A1 Activation at Saturating and Subsaturating Calcium Concentrations.Computational Studies of a Mechanism for Binding and Drug Resistance in the Wild Type and Four Mutations of HIV-1 Protease with a GRL-0519 Inhibitor.Latest developments in molecular docking: 2010-2011 in review.
P2860
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P2860
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Assessing the performance of t ...... poses generated from docking.
@en
type
label
Assessing the performance of t ...... poses generated from docking.
@en
prefLabel
Assessing the performance of t ...... poses generated from docking.
@en
P2860
P50
P356
P1476
Assessing the performance of t ...... poses generated from docking.
@en
P2860
P304
P356
10.1002/JCC.21666
P577
2010-10-14T00:00:00Z