艾洪奇

2026

靶向猴痘A42R病毒的药物筛选和再利用:结合机制的模拟研究

《高等学校化学学报》

2026

Modulation Mechanisms of Transmembrane Domain Flexibility in Amyloid Precursor Protein and Notch: A Coarse-Grained Simulation Study on the Impact of Upper and Lower Leaflet Composition in Liquid-Ordered and Liquid-Disordered Ternary Bilayer Membranes

Langmuir

DOI

2026

Alzheimer’s Disease: A Review of Molecular Mechanisms and Interventions Targeting Aβ-Binding Receptors

ACS Chemical Neuroscience

DOI

2026

Impact of membrane lipid composition on α-synuclein structural dynamics and misfolding: Comparative analysis of monomeric vs. dimeric forms

ChemPhysMater

DOI

2025

Deciphering the concentration-dependent modulation effect of CT16 on the human α7 nicotinic receptor: Insights from molecular dynamics simulation

ChemPhysMater

DOI

2025

Mechanism of interaction between TTR tetramer and Aβ42 oligomers: Dependence on the Aβ42 oligomeric size and morphology

ChemPhysMater

DOI

2025

Mechanism of synergistic enhancement of α-secretase (ADAM10) activity by EGCG and FA

ChemPhysMater

DOI

2025

Mechanism of irreversible conformational locking in the SARS-CoV-2 spike protein induced by transient molecular binding

Biophysics Reports

DOI

2025

Conformation-Dependent Binding Affinity of Small Molecules to Aβ42 Fibrils: Mechanistic Insights into Tracer Design

The Journal of Physical Chemistry B

DOI

2025

Identification and Characterization of the Structure and Size of Aβ42 Oligomers Targeting the Receptor FcγRIIb

ACS Chemical Neuroscience

DOI

2025

Deciphering the full-length PrP C (23–231) receptor and characterizing the size/subphase-dependent impact of Aβ oligomers on the PrP C (23–231) receptor: insights from molecular dynamics simulations

Physical Chemistry Chemical Physics

DOI

2025

Identification of temperature-insensitive residues in regulating SARS-CoV-2 variants-human ACE2 interaction—a study of molecular dynamics simulation

Physical Chemistry Chemical Physics

DOI

2024

Effects of lipids on the activity and structural dynamics of gamma secretase: A study using coarse-grained molecular dynamics simulations

ChemPhysMater

DOI

2024

Fluorescence Detection and Inhibition Mechanisms of DNTPH on Aβ42 Oligomers Characterized as Products in the Four Stages of Aggregation

ACS Chemical Neuroscience

DOI

2024

Specific interaction from different Aβ42 peptide fragments to α7nAChR-A study of molecular dynamics simulation

Journal of Molecular Modeling

DOI

2024

Prediction of the 3D conformation of a small peptide vaccine targeting Aβ42 oligomers

Physical Chemistry Chemical Physics

DOI

2023

Aggregation Dynamics Characteristics of Seven Different Aβ Oligomeric Isoforms-Dependence on the Interfacial Interaction

ACS Chemical Neuroscience

DOI

2023

Origin of stronger binding of ionic pair (IP) inhibitor to Aβ42 than the equimolar neutral counterparts: synergy mechanism of IP in disrupting Aβ42 protofibril and inhibiting Aβ42 aggregation under two pH conditions

Physical Chemistry Chemical Physics

DOI

2023

Identification and characterization of the conformation and size of amyloid-β (42) oligomers targeting the receptor LilrB2

Physical Chemistry Chemical Physics

DOI

2022

Molecular mechanisms of direct and indirect interplay between amyloid β42 oligomer and characteristic lipids

ChemPhysMater

DOI

2022

Inhibitory Mechanisms of Three Modified Small Molecules on the Misfolding of Cu 2+ ‐Aβ42 Complex in Different pH Conditions: Insights from MD/QM Studies

ChemistrySelect

DOI

2022

Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages

Journal of Molecular Modeling

DOI

2022

Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism

Journal of Molecular Modeling

DOI

2022

Toxicity Mechanism of Aβ42 Oligomer in the Binding between the GABABR1a sushi1 Domain and Amyloid Precursor Protein 9mer: A Mechanism like Substitution Reaction

ACS Chemical Neuroscience

DOI

2022

Molecular engineering and activity improvement of acetylcholinesterase inhibitors: Insights from 3D-QSAR, docking, and molecular dynamics simulation studies

Journal of Molecular Graphics and Modelling

DOI

2022

Identification of the probable structure of the sAPPα-GABA B R1a complex and theoretical solutions for such cases

Physical Chemistry Chemical Physics

DOI

2021

Small-Molecule Targeted Aβ42 Aggregate Degradation: Negatively Charged Small Molecules Are More Promising than the Neutral Ones

ACS Chemical Neuroscience

DOI

2021

A simple general descriptor for rational design of graphyne-based bifunctional electrocatalysts toward hydrogen evolution and oxygen reduction reactions

Journal of Colloid and Interface Science

DOI

2020

Amine-functionalized ionic liquids for CO2 capture

Journal of Molecular Modeling

DOI

2020

γ-Graphyne nanotubes as defect-free catalysts of the oxygen reduction reaction: a DFT investigation

Physical Chemistry Chemical Physics

DOI

2020

Folding dynamics of Aβ42 monomer at pH 4.0–7.5 with and without physiological salt conditions – does the β1 or β2 region fold first?

New Journal of Chemistry

DOI

2019

Novel Disassembly Mechanisms of Sigmoid Aβ42 Protofibrils by Introduced Neutral and Charged Drug Molecules

ACS Chemical Neuroscience

DOI

2019

An Original Monomer Sampling from a Ready‐Made Aβ42 NMR Fibril Suggests a Turn‐β‐Strand Synergetic Seeding Mechanism

ChemPhysChem

DOI

2019

Tautomerization Effect of Histidines on Oligomer Aggregation of β-Amyloid(1–40/42) during the Early Stage: Tautomerism Hypothesis for Misfolding Protein Aggregation

ACS Chemical Neuroscience

DOI

2019

Synergy of sp-N and sp 2 -N codoping endows graphdiyne with comparable oxygen reduction reaction performance to Pt

Nanoscale

DOI

2018

3种改性小分子对不同Aβ42纤维结构稳定性的影响机制研究

《高等学校化学学报》

2018

pH对Aβ42小纤维的结构影响

《山东大学学报(工学版)》

2018

Trigraphene and its Derivates: A Novel Carbon Allotrope

Bulletin of the Korean Chemical Society

DOI

2018

Positive effect of strong acidity on the twist of Aβ42 fibrils and the counteraction of Aβ42 N-terminus

Journal of Molecular Graphics and Modelling

DOI

2018

Effect of pH on Aβ 42 Monomer and Fibril‐like Oligomers—Decoding in Silico of the Roles of p K Values of Charged Residues

ChemPhysChem

DOI

2018

Effects of double-atom vacancies on the electronic properties of graphyne: a DFT investigation

Physical Chemistry Chemical Physics

DOI

2017

Bead‐Level Characterization of Early‐Stage Amyloid β42 Aggregates: Nuclei and Ionic Concentration Effects

Chemistry - A European Journal

DOI

2017

Revealing the importance of nitrogen doping site in enhancing the oxygen reduction reaction on β-graphyne

Carbon

DOI

2017

N-Terminus Binding Preference for Either Tanshinone or Analogue in Both Inhibition of Amyloid Aggregation and Disaggregation of Preformed Amyloid Fibrils—Toward Introducing a Kind of Novel Anti-Alzheimer Compounds

ACS Chemical Neuroscience

DOI

2017

Single-atom vacancy induced changes in electronic and magnetic properties of graphyne

Carbon

DOI

2016

Theoretical insights into the properties of amino acid ionic liquids in aqueous solution

Journal of Molecular Modeling

DOI

2016

The Hygroscopy of Amino Acid Ionic Liquids in Aqueous Solution: a Quantum Chemistry Study

Zeitschrift für Physikalische Chemie

DOI

2016

Structural and Material Properties of Amyloid Aβ40/42 Fibrils

ChemPhysChem

DOI

2016

Molecular Simulations of Human and Mouse Aβ1–16 at Different pH Values: Structural Characteristics toward Understanding Cu2+‐Coordinated Amyloid Beta Spheres

ChemPhysChem

DOI

2016

Molecular Dynamics Study on the Inhibition Mechanisms of Drugs CQ1–3 for Alzheimer Amyloid-β40 Aggregation Induced by Cu2+

ACS Chemical Neuroscience

DOI

2014

DNA碱基(对)及其Zn2+复合物对CO2,N2,H2小分子的吸附

DOI

2014

Time-Dependent Structural Transitions in Ternary Mixture of TTAB/PBSS/TX-100

Soft Materials

DOI

2013

质子化作用对Aβ1—16单体结构特征和聚集机理的影响

《高等学校化学学报》

2013

铜离子影响腺嘌呤内及其碱基对间质子转移的理论研究

《山东大学学报(理学版)》

2013

Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase

Journal of Molecular Modeling

DOI

2012

胞嘧啶与金属离子Cu+/2+,Zn2复合物的稳定性研究

《山东大学学报(工学版)》

2012

Novel mechanism for nanotube formation from vesicle: A transition induced by the rearrangement of molecular pairs

Colloids and Surfaces A Physicochemical and Engineering Aspects

DOI

2012

Amino–Imino Adenine Tautomerism Induced by the Cooperative Effect between Metal Ion and H2O/NH3

The Journal of Physical Chemistry B

DOI

2011

金属离子与腺嘌呤异构体复合物的稳定性

《高等学校化学学报》

2011

质子化甘氨酸二聚物与水分子的相互作用

《济南大学学报(自然科学版)》

2011

Electronic Enhancement Effect of Copper Modification of Base Pairs on the Conductivity of DNA

The Journal of Physical Chemistry C

DOI

2011

A theoretical prediction on the ground‐state complexes bound by metal ions to thymine base isomers

Journal of Physical Organic Chemistry

DOI

2011

Effect of the methylation of uracil and/or glycine on their mutual interaction

Journal of Molecular Modeling

DOI

2011

Solvation counteracts coulombic repulsion in the binding of two cations to a model hexapeptide

Journal of Molecular Modeling

DOI

2010

金属离子(Na+、K+、Ca2+、Mg2+、Zn2+)与鸟嘌呤异构体配合物的稳定性

《物理化学学报》

2010

Theoretical study on the interaction of neutral and charged Ti (n= 1–7) clusters with one nitrogen molecule

Journal of Molecular Structure THEOCHEM

DOI

2010

Stability of Complexes Combined by Metal Ions (Na~+、K~+、Ca~(2+)、Mg~(2+)、Zn~(2+)) and Guanine Isomers

DOI

2009

Catalysis Effects of Water Molecules and of Charge on Intramolecular Proton Transfer of Uracil

The Journal of Physical Chemistry B

DOI

2009

Isothermal Titration Calorimetry and Theoretical Studies on Host-guest Interaction of Ibuprofen with α-, β- and γ-Cyclodextrin

Journal of Solution Chemistry

DOI

2009

THEORETICAL STUDY ON THE INTERACTION SCHEMES OF β-CYCLODEXTRIN WITH ACETOVANILLONE

Journal of Theoretical and Computational Chemistry

DOI

2009

Theoretical study of the interactions of β-cyclodextrin with 2′-hydroxyl-5′-methoxyacetophone and two of its isomers

Journal of Molecular Liquids

DOI

2009

Theoretical Insights into the Interaction Mechanism between Protein and SWCNT: Adsorptions of Tripeptides GXG on SWCNT

Journal of Physical Chemistry B

DOI

2008

溶液中Zn2+与腺嘌呤异构体间相互作用的理论研究

《物理化学学报》

2008

Stability analysis of the neutral noble gas molecules FNgX and their anions FNgX− (Ng = He, Ar, Kr; X = O, S)

International Journal of Quantum Chemistry

DOI

2007

Dependence of Positive Binding Energies on Side ChainsA Theoretical Prediction on the Origin of Regular Ordering for the Amino Acid Residues in the Selectivity Filter

The Journal of Physical Chemistry B

DOI

2007

The binding site dependence of binding energy in both metalated and protonated diglycine and triglycine peptides

Chemical Physics

DOI

2007

Regulative Effect of Water Molecules on the Switches of Guanine-Cytosine (GC) Watson-Crick Pair

Lecture notes in computer science

DOI

2006

Concerted transfer and transfer direction of three protons in the protonated amino-acid dimers

DOI

2005

The peptide-chain size dependence of positive dissociation energy effect in metallized and protonated polydentate oligoglycine peptides

The Journal of Chemical Physics

DOI

2005

The regulatory roles of metal ions (M+/2+= Li+, Na+, K+, Be2+, Mg2+, and Ca2+) and water molecules in stabilizing the zwitterionic form of glycine derivatives

New Journal of Chemistry

DOI

2005

Geometry and binding properties of different multiple-state glycine–Fe+/Fe2+ complexes

DOI

2004

Acid−Base Behavior Study of Glycinamide Using Density Functional Theory

DOI

2004

Hydrates of the most stable gas-phase mono- and di-protonated glycine derivatives: origin of no reservation energy bond in glycine-2H2+.

Journal of Chemical Physics

DOI

2004

Double Proton Transfer and One-Electron Oxidation Behaviors in Double H-Bonded Glycinamide-Formamidine Complex and Comparison with Biological Base Pair

DOI

2004

Theoretical Determinations of Ionization Potential and Electron Affinity of Glycinamide Using Density Functional Theory

DOI

2004

Reservation Energy Bonds and Structural Stability of Series of Multihydrated (nH2O = 1−10) Glycine−H+M+ (M = Li, Na, or K) Complexes

DOI

2004

Water-Assisting Proton Transfer Isomerization of the HNO/HON System in the Singlet State: On the Number of the Effective Water Molecules

DOI

2004

Marked Increments of Stability and Proton Affinity of the Protonated, Zwitterionic Glycine Induced by the Attachment of Two Excess Electrons

DOI

2004

The Coupling Character of Ca2+ with Glutamic Acid: Implication for the Conformational Behavior and Transformation of Ca2+-ATPase in Transmembrane Ca2+ Channel

DOI

2004

Structures and positive binding energies of glycine–2Li+ in the gas phase: a theoretical study on optimal reaction pathway and proton transfer induced by two lithium cations

DOI

2004

Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect.

Journal of Chemical Physics

DOI

2003

Intramolecular proton transfer induced by divalent alkali earth metal cation in the gas state

DOI

2003

Theoretical investigation of glycine–2Ben+ (n=0,1,2) complexes in gas phase: Origin of negative dissociation energies

DOI

2003

Glycine-Zn+/Zn2+ and their hydrates: On the number of water molecules necessary to stabilize the switterionic glycine-Zn+/Zn2+ over the nonzwitterionic ones

DOI

2003

Conformational Study of Glycine Amide Using Density Functional Theory

DOI

2002

Structure and property of glycine's derivatives bound by multications (H+, Li+, and Na+): A theoretical study

DOI

2001

甘氨酸分子电子转移反应性理论研究

《曲阜师范大学》

2001

氮的三原子化合物的从头算及密度泛函研究

Chinese Journal of Chemical Physics

2001

黄金规则用于N-3＋N3体系电子转移的研究

DOI

2017

Effect of pH on the Structures and Properties of Aβ 1-42 Oligomers and Fibrils

《第十三届全国量子化学会议论文集——第四分会：生命、药物和材料量子化学》