about
P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscapeThe selective interaction between silica nanoparticles and enzymes from molecular dynamics simulationsADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockageCharacterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models.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.Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicinesPrediction of peptides binding to the PKA RIIalpha subunit using a hierarchical strategyNear-infrared dye bound albumin with separated imaging and therapy wavelength channels for imaging-guided photothermal therapy.Aggregation-induced emission and intermolecular charge transfer effect in triphenylamine fluorophores containing diphenylhydrazone structures.Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines.A rule-based algorithm for automatic bond type perception.Computational simulation of drug delivery at molecular level.Recent developments of in silico predictions of oral bioavailability.Computational models for predicting substrates or inhibitors of P-glycoprotein.Structure-based development of antagonists for chemokine receptor CXCR4.Current developments of macrophage migration inhibitory factor (MIF) inhibitors.Advances in the development of Rho-associated protein kinase (ROCK) inhibitors.Thermoresponsive Memory Behavior in Metallo-Supramolecular Polymer-based Ternary Memory Devices.ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity.Discovery of Rho-kinase inhibitors by docking-based virtual screening.Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study.Tailoring of molecular planarity to reduce charge injection barrier for high-performance small-molecule-based ternary memory device with low threshold voltage.Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist.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.Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors.Hologram quantitative structure activity relationship, docking, and molecular dynamics studies of inhibitors for CXCR4.The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance.Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations.Prediction of the three-dimensional structure for the rat urotensin II receptor, and comparison of the antagonist binding sites and binding selectivity between human and rat receptors from atomistic simulations.Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description.Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure.Accelerated conformational entropy calculations using graphic processing units.Light emission in water-containing cocrystals: the influence of water molecules on the fluorescence properties of a Schiff-base molecule.Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches.Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.Docking and MD study of histamine H4R based on the crystal structure of H1R.ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates.Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug design.
P50
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P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Youyong Li
@ast
Youyong Li
@en
Youyong Li
@es
Youyong Li
@nl
Youyong Li
@sl
type
label
Youyong Li
@ast
Youyong Li
@en
Youyong Li
@es
Youyong Li
@nl
Youyong Li
@sl
prefLabel
Youyong Li
@ast
Youyong Li
@en
Youyong Li
@es
Youyong Li
@nl
Youyong Li
@sl
P1053
D-3836-2011
P106
P2456
P31
P3829
P496
0000-0002-5248-2756
P569
2000-01-01T00:00:00Z