List of works - Youyong Li

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

scientific article published on 8 February 2018

A density functional theory study of high-performance pre-lithiated MS2 (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries

scientific article published on 23 April 2020

A rule-based algorithm for automatic bond type perception

scientific article published on 31 October 2012

ADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques

scientific article published on 25 March 2011

ADME evaluation in drug discovery. 8. The prediction of human intestinal absorption by a support vector machine

scientific article published on 12 October 2007

ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints

scientific article published on 16 May 2011

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

scientific article published on 16 October 2017

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

scientific article published on 09 June 2017

ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugs

scientific article

ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage

scientific article (publication date: 2 April 2012)

ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates

scientific article

Accelerated conformational entropy calculations using graphic processing units

scientific article published in August 2013

Activating the MoS2 Basal Planes for Electrocatalytic Hydrogen Evolution by 2H/1T' Structural Interfaces

scientific article published on 22 October 2019

Advances in the development of Rho-associated protein kinase (ROCK) inhibitors

scientific article published on 25 September 2013

Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations

scientific article published in September 2017

Aggregation-induced emission and intermolecular charge transfer effect in triphenylamine fluorophores containing diphenylhydrazone structures

scientific article

Alkaline Stable C2-Substituted Imidazolium-Based Anion-Exchange Membranes

Approaching the Volcano Top: Iridium/Silicon Nanocomposites as Efficient Electrocatalysts for the Hydrogen Evolution Reaction

scientific article published on 04 February 2019

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models

scientific article published on 8 July 2013

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.

scientific article

Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations

scientific article

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

scientific article published on 14 October 2010

Atomistic Origins of Surface Defects in CH3NH3PbBr3 Perovskite and Their Electronic Structures.

scientific article published on 26 January 2017

Atomistic structures and phase transition of In2Se3 nanowires studied by DFT calculations and synchrotron radiation X-ray diffraction

Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models

scientific article published on 9 April 2012

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

scientific article

Cobalt-Nitrogen-Doped Helical Carbonaceous Nanotubes as a Class of Efficient Electrocatalysts for the Oxygen Reduction Reaction

scientific article published on 04 September 2018

Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations

scientific article published on 06 February 2019

Computational models for predicting substrates or inhibitors of P-glycoprotein

scientific article

Computational simulation of drug delivery at molecular level

scientific article published on January 2010

Concerted movement in pH-dependent gating of FocA from molecular dynamics simulations

scientific article published on 13 July 2012

Continuous self-avoiding walk with application to the description of polymer chains

scientific article published in September 2006

Controlled Aqueous Synthesis of 2D Hybrid Perovskites with Bright Room-Temperature Long-Lived Luminescence

scientific article published on 16 May 2019

Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD

article

Current developments of macrophage migration inhibitory factor (MIF) inhibitors

scientific article published on 04 March 2013

DFT study of cobalt porphyrin complex for living radical polymerization of olefins

scholarly article by Huilong Dong et al published December 2012 in Computational and Theoretical Chemistry

Density Functional Calculations on Silicon Carbide Nanostructures

scholarly article by Yanfei Zhao et al published 1 November 2012 in Journal of Computational and Theoretical Nanoscience

Design and synthesis of soluble dibenzosuberane-substituted fullerene derivatives for bulk-heterojunction polymer solar cells

Design of iron atom modified thiophene-linked metalloporphyrin 2D conjugated microporous polymer as CO2 reduction photocatalyst.

scientific article published on 23 March 2018

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures

scientific article published on 24 September 2013

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

scientific article published on 23 January 2013

Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening

scientific article

Discovery of Rho-kinase inhibitors by docking-based virtual screening

scientific article published on 3 April 2013

Docking and MD study of histamine H4R based on the crystal structure of H1R.

scientific article published on 23 October 2012

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

scientific article published on 26 August 2019

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

scientific article published on 27 November 2012

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 medicines

scientific article

Drug-likeness analysis of traditional Chinese medicines: prediction of drug-likeness using machine learning approaches.

scientific article published on 20 September 2012

Effect of a furan π-bridge on polymer coplanarity and performance in organic field effect transistors

article

Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

scholarly article by Xiaohui Yu et al published 28 June 2013 in International Journal of Quantum Chemistry

Effective increasing of optical absorption of TiO2 by introducing trivalent titanium

scholarly article by Yanfei Zhao et al published 29 April 2013 in Applied Physics Letters

Effects of substituents and substitution positions on alkaline stability of imidazolium cations and their corresponding anion-exchange membranes

scientific article

Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

article

Efficient Polymer Solar Cells with a High Open Circuit Voltage of 1 Volt

Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study

scientific article published on May 2014

Feasibility of using molecular docking-based virtual screening for searching dual target kinase inhibitors.

scientific article published on 3 April 2013

First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies

article

First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

Fully Tensile Strained Pd3Pb/Pd Tetragonal Nanosheets Enhance Oxygen Reduction Catalysis

scientific article published on 14 January 2019

High polymer/fullerene ratio realized in efficient polymer solar cells by tailoring of the polymer side-chains

scientific article published on 14 March 2014

Highly Stable N3-Substituted Imidazolium-Based Alkaline Anion Exchange Membranes: Experimental Studies and Theoretical Calculations

Hologram quantitative structure activity relationship, docking, and molecular dynamics studies of inhibitors for CXCR4.

scientific article published on 10 July 2014

Influence of Doping Effect on Zinc Oxide by First-Principles Studies

Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches ⬇️

scientific article published on August 29, 2013

Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations

scientific article published on 19 September 2013

Intermediate States Directed Chiral Transfer on a Silver Surface

scientific article published on 18 December 2018

L-Type Ligand-Assisted Acid-Free Synthesis of CsPbBr3 Nanocrystals with Near-Unity Photoluminescence Quantum Yield and High Stability

scientific article published on 24 May 2019

Light emission in water-containing cocrystals: the influence of water molecules on the fluorescence properties of a Schiff-base molecule

scientific article published on 7 October 2013

Living radical polymerization of acrylates and acrylamides mediated by a versatile cobalt porphyrin complex

scholarly article by Yaguang Zhao et al published 2012 in Chemical Communications

Mechanism of graphene oxide as an enzyme inhibitor from molecular dynamics simulations

scientific article published on 15 May 2014

Mechanistic investigations of the Au catalysed C-H bond activations in on-surface synthesis

scientific article published on 01 June 2018

Metal Nanoparticle/Carbon Quantum Dot Composite as a Photocatalyst for High-Efficiency Cyclohexane Oxidation

Metallophthalocyanine-Based Molecular Dipole Layer as a Universal and Versatile Approach to Realize Efficient and Stable Perovskite Solar Cells

scientific article published on 27 November 2018

Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug design

scientific article published on 26 June 2013

Molecular Modulation of a Molybdenum-Selenium Cluster by Sulfur Substitution To Enhance the Hydrogen Evolution Reaction

scientific article published on 04 September 2019

Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

scientific article published on 3 April 2013

Molecule design and isomorphism synthesis towards artificial enzymes

Multilevel Theoretical Screening of Novel Two-Dimensional MA<sub>2</sub>Z<sub>4</sub> Family for Hydrogen Evolution

scientific article published in 2021

Naphthalene Diimide-Based n-Type Polymers: Efficient Rear Interlayers for High-Performance Silicon-Organic Heterojunction Solar Cells.

scientific article

Near-infrared dye bound albumin with separated imaging and therapy wavelength channels for imaging-guided photothermal therapy

scientific article

Novel polymer-free iridescent lamellar hydrogel for two-dimensional confined growth of ultrathin gold membranes

scientific article published in Nature Communications

Nylon 6 Crystal Structures, Folds, and Lamellae from Theory

article

Obtaining chiral metal-organic frameworks via a prochirality synthetic strategy with achiral ligands step-by-step

scientific article published on 10 March 2014

Optimal parameters for morphology of bulk heterojunction solar cells from simulations

Origins of selectivity for the [2+2] cycloaddition of alpha,beta-unsaturated ketones within a porous self-assembled organic framework

scientific article

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape

scientific article (publication date: July 2014)

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

scientific article published on 19 January 2018

Polyamide nanofiltration membrane with highly uniform sub-nanometre pores for sub-1 Å precision separation

scientific article published on 24 April 2020

Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure

scientific article published on 15 January 2010

Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors

scientific article published on 7 February 2011

Prediction of peptides binding to the PKA RIIalpha subunit using a hierarchical strategy

scientific article

Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist

scientific article published on 11 August 2007

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

scientific article published on September 2010

Probing Phase Evolutions of Au-Methyl-Propyl-Thiolate Self-Assembled Monolayers on Au(111) at the Molecular Level

scientific article published on 18 June 2018

Recent developments of in silico predictions of oral bioavailability

scientific article published on June 2011

Revealing the Correlation between Catalytic Selectivity and the Local Coordination Environment of Pt Single Atom

scientific article published on 13 August 2020

Se-Incorporation Stabilizes and Activates Metastable MoS2 for Efficient and Cost-Effective Water Gas Shift Reaction

scientific article published on 20 September 2019

Selectivity and activation of dopamine D3R from molecular dynamics

article

Self-assembly directed one-step synthesis of [4]radialene on Cu(100) surfaces

scientific article published in Nature Communications

Single Vanadium Atoms Anchored on Graphitic Carbon Nitride as a High-Performance Catalyst for Non-oxidative Propane Dehydrogenation

scientific article published on 11 May 2020

Single atom tungsten doped ultrathin α-Ni(OH) for enhanced electrocatalytic water oxidation

scientific article published on 14 May 2019

Spin Regulation on 2D Pd-Fe-Pt Nanomeshes Promotes Fuel Electrooxidations

scientific article published on 18 February 2020

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches ⬇️

scientific article published on May 24, 2013

Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description

scientific article published on April 2009

Structure, band gap and energy level modulations for obtaining efficient materials in inverted polymer solar cells

Structure-Based Development of Antagonists for Chemokine Receptor CXCR4

article

Structure-based development of antagonists for chemokine receptor CXCR4.

scientific article published on March 2013

Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations

article

Sub-5 nm Monolayer Arsenene and Antimonene Transistors

scientific article published on 19 June 2018

Surface-modulated palladium-nickel icosahedra as high-performance non-platinum oxygen reduction electrocatalysts.

scientific article published on 13 July 2018

Switching the Spin on a Ni Trimer within a Metal-Organic Motif by Controlling the On-Top Bromine Atom

scientific article published on 07 August 2019

Tailoring of Molecular Planarity to Reduce Charge Injection Barrier for High‐Performance Small‐Molecule‐Based Ternary Memory Device with Low Threshold Voltage ⬇️

scientific article published on September 13, 2012

The Influence of Defects on Mo-Doped TiO2 by First-Principles Studies

The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique Assembly

scientific article published on 10 August 2018

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance

scientific article published on 23 January 2014

The flexibility of P-glycoprotein for its poly-specific drug binding from molecular dynamics simulations

article

The selective interaction between silica nanoparticles and enzymes from molecular dynamics simulations

scientific article

The structures and properties of Si/SiO2 core/shell quantum dots studied by density-functional tight-binding calculations

Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase ⬇️

scientific article published on October 2, 2012

Theoretical investigation of the singlet-triplet splittings for carbazole-based thermally activated delayed fluorescence emitters

scientific article published in September 2016

Theoretical studies on beta and delta isoform-specific binding mechanisms of phosphoinositide 3-kinase inhibitors.

scientific article published on 16 December 2013

Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design ⬇️

scientific article published on October 1, 2013

Thermal phase transformation of In2Se3 nanowires studied by in situ synchrotron radiation X-ray diffraction

Thermoresponsive Memory Behavior in Metallo-Supramolecular Polymer-based Ternary Memory Devices.

scientific article published on 29 August 2017

Transport of nucleosides in the vcCNT facilitated by sodium gradients from molecular dynamics simulations

scientific article published on 30 May 2013

Two-Dimensional Lead Halide Perovskites Templated by a Conjugated Asymmetric Diammonium.

scientific article published on 29 November 2017

Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations

article

Unidirectional peristaltic movement in multisite drug binding pockets of AcrB from molecular dynamics simulations

scientific article published in October 2012

List of works by Youyong Li

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

A density functional theory study of high-performance pre-lithiated MS2 (M = Mo, W, V) Monolayers as the Anode Material of Lithium Ion Batteries

A rule-based algorithm for automatic bond type perception

ADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques

ADME evaluation in drug discovery. 8. The prediction of human intestinal absorption by a support vector machine

ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugs

ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage

ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates

Accelerated conformational entropy calculations using graphic processing units

Activating the MoS2 Basal Planes for Electrocatalytic Hydrogen Evolution by 2H/1T' Structural Interfaces

Advances in the development of Rho-associated protein kinase (ROCK) inhibitors

Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations

Aggregation-induced emission and intermolecular charge transfer effect in triphenylamine fluorophores containing diphenylhydrazone structures

Alkaline Stable C2-Substituted Imidazolium-Based Anion-Exchange Membranes

Approaching the Volcano Top: Iridium/Silicon Nanocomposites as Efficient Electrocatalysts for the Hydrogen Evolution Reaction

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge 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

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

Atomistic Origins of Surface Defects in CH3NH3PbBr3 Perovskite and Their Electronic Structures.

Atomistic structures and phase transition of In2Se3 nanowires studied by DFT calculations and synchrotron radiation X-ray diffraction

Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

Cobalt-Nitrogen-Doped Helical Carbonaceous Nanotubes as a Class of Efficient Electrocatalysts for the Oxygen Reduction Reaction

Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations

Computational models for predicting substrates or inhibitors of P-glycoprotein

Computational simulation of drug delivery at molecular level

Concerted movement in pH-dependent gating of FocA from molecular dynamics simulations

Continuous self-avoiding walk with application to the description of polymer chains

Controlled Aqueous Synthesis of 2D Hybrid Perovskites with Bright Room-Temperature Long-Lived Luminescence

Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD

Current developments of macrophage migration inhibitory factor (MIF) inhibitors

DFT study of cobalt porphyrin complex for living radical polymerization of olefins

Density Functional Calculations on Silicon Carbide Nanostructures

Design and synthesis of soluble dibenzosuberane-substituted fullerene derivatives for bulk-heterojunction polymer solar cells

Design of iron atom modified thiophene-linked metalloporphyrin 2D conjugated microporous polymer as CO2 reduction photocatalyst.

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening

Discovery of Rho-kinase inhibitors by docking-based virtual screening

Docking and MD study of histamine H4R based on the crystal structure of H1R.

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

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

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 medicines

Drug-likeness analysis of traditional Chinese medicines: prediction of drug-likeness using machine learning approaches.

Effect of a furan π-bridge on polymer coplanarity and performance in organic field effect transistors

Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

Effective increasing of optical absorption of TiO2 by introducing trivalent titanium

Effects of substituents and substitution positions on alkaline stability of imidazolium cations and their corresponding anion-exchange membranes

Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

Efficient Polymer Solar Cells with a High Open Circuit Voltage of 1 Volt

Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study

Feasibility of using molecular docking-based virtual screening for searching dual target kinase inhibitors.

First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies

First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

Fully Tensile Strained Pd3Pb/Pd Tetragonal Nanosheets Enhance Oxygen Reduction Catalysis

High polymer/fullerene ratio realized in efficient polymer solar cells by tailoring of the polymer side-chains

Highly Stable N3-Substituted Imidazolium-Based Alkaline Anion Exchange Membranes: Experimental Studies and Theoretical Calculations

Hologram quantitative structure activity relationship, docking, and molecular dynamics studies of inhibitors for CXCR4.

Influence of Doping Effect on Zinc Oxide by First-Principles Studies

Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches ⬇️

Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations

Intermediate States Directed Chiral Transfer on a Silver Surface

L-Type Ligand-Assisted Acid-Free Synthesis of CsPbBr3 Nanocrystals with Near-Unity Photoluminescence Quantum Yield and High Stability

Light emission in water-containing cocrystals: the influence of water molecules on the fluorescence properties of a Schiff-base molecule

Living radical polymerization of acrylates and acrylamides mediated by a versatile cobalt porphyrin complex

Mechanism of graphene oxide as an enzyme inhibitor from molecular dynamics simulations

Mechanistic investigations of the Au catalysed C-H bond activations in on-surface synthesis

Metal Nanoparticle/Carbon Quantum Dot Composite as a Photocatalyst for High-Efficiency Cyclohexane Oxidation

Metallophthalocyanine-Based Molecular Dipole Layer as a Universal and Versatile Approach to Realize Efficient and Stable Perovskite Solar Cells

Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug design

Molecular Modulation of a Molybdenum-Selenium Cluster by Sulfur Substitution To Enhance the Hydrogen Evolution Reaction

Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

Molecule design and isomorphism synthesis towards artificial enzymes

Multilevel Theoretical Screening of Novel Two-Dimensional MA<sub>2</sub>Z<sub>4</sub> Family for Hydrogen Evolution