OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Physical Chemistry B is 7. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-08-01 to 2026-08-01.)

Article	Citations
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	541
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	168
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	150
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	138
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	124
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	110
Validation of the “Stoichiometric Hydration Ice-Bridge Model” Provides Method To Predict Protein Folding Energetics	97
Issue Publication Information	81
Issue Publication Information	80
Issue Publication Information	75
Direct Measurement of the Effect of Cholesterol and 7-Dehydrocholesterol on Membrane Dipole Electric Field in Single and Mixed Sterol Vesicles Using Vibrational Stark Effect Spectroscopy	74
Issue Publication Information	73
Issue Publication Information	70
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	69
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	66
Temperature-Dependent Speciation of Ni(II) in Molten Chloride, Bromide, and Iodide Salts	65
Integrating Network Pharmacology to Investigate the Mechanism of Ginsenoside Compound K Against Coronavirus	64
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	61
Issue Editorial Masthead	60
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	59
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	57
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	53
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	53
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	52
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	51

Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	51
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	50
Tribute to José N. Onuchic	50
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	49
Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	48
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	46
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	46
Issue Publication Information	46
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	45
Microscopic Insights into Hydrate Cage Decomposition and CO₂ Release of CO₂⁺ TBAB Double Hydrate in Cold Energy Discharge	43
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	43
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	42
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	42
Free-Energy Calculations of Biomolecular Processes: Methods Development, Benchmarking, and Applications	41
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	41
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	41
Binding Mode of Dimeric Kindlin-2 to F-Actin: An Integrated Computational and Experimental Study	41
Binding of Multiple DEHP ^– Extractants to Er ³⁺ in Bulk Water and at the Liquid–Liquid Interface	41
From Flux to Function: Extracting Mechanistic Insights from Ion Channels via I – V and	41
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	40
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	40
Protic Ionic Liquid–H ₂ O Mixtures─Structure, Interactions, and Structure–Property Relationships	40
Cholesterol-Dependent Conformational Modulation and Binding Hotspots of P2RX7: Insights from Molecular Dynamics Simulations and Structural Analyses	39
Cannabidiol (CBD) Induces Lipid Microdomain Disruption or Budding in Ternary Mixtures	38
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	38
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	38
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	38
Structure and Crystallization Behavior of Aqueous K ₂ SO ₄ –MgSO ₄	37
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	37
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	37
Non-Markovian Electron Transfer in Ligand–Receptor Complexes: Insights from Non-Gaussian Anharmonic Baths	37
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	37
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	36
Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	36
Molecular Environment Modulates CO ₂ Liberation from Carboxy-Biotin	35
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	35
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	35
New Insights into Intersystem Crossing in Substituted Aromatics: Singlet–Triplet Conversion in Carbonyl-Substituted Anthracenes	35
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	35
Design Rules for Expanding PAM Compatibility in CRISPR-Cas9 from the VQR, VRER and EQR variants	35
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	35
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	35
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	34
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	34
Novel Capillary Effect in a Curled Open Capillary Tube	34
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	34
Conformations and Solvation of Synthetic Polymers in Water by Generalized Born Implicit-Solvent Molecular Dynamics Simulations: Stereoisomers of Poly(acrylic acid) and Poly(methacrylic acid)	34
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	34
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	34
Water-Network-Triggered Breakdown: Multiscale Theoretical Insights into PET Hydrolysis under Working Conditions	34

Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	33
Self-Assembly of Binary Nanocrystals Grafted with End-Functionalized Polymers: A Molecular Dynamics Simulation Study	33
Structural Polymorphs of Self-Assembled Brome Mosaic Virus Capsid Protein	32
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	32
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	32
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	32
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	32
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	32
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	32
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	31
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	31
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	31
Dissolved Cellulose Couples with Flow and Capillarity to Affect Ionic Liquid Crystallization: An X-ray Diffraction and Raman Spectroscopy Study	31
A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	31
Coarse-Grained Insights into Insulin Aspart Adsorption on Plasticized Poly(vinyl chloride) (PVC) Surfaces	30
Unusual Nonlinearity and Nonexponentiality in Glass-Forming Polymers Governed by Ionic Interactions	30
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	30
Multifractality in Surface Potential for Cancer Diagnosis	30
Differential Capacitance Spectroscopy for Real-Time Monitoring of RNA Amplification	30
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	29
The Role of Electron Donating Ability of Pendant Groups in the Photophysics of Donor–Acceptor–Donor Diaminoterephthalate Derivatives	29
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	29
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	29
Disentangling Intrachain Folding from Interchain Assembly through Multidimensional Visualization	29
Spherical Boundary Conditions: A Topological Framework for Isotropic Collective Dynamics	29
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	29
Optical Properties and Excited-State Dynamics of Safranin O Monomers and Dimers in Aqueous Solution	29
Improvement of Diffusion Coefficient Prediction by Active Learning	29
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	29
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	28
Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	28
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	28
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	28
Solvation of Inorganic Salts in N , N -Dimethylformamide: A Computer Simulation Investigation	28
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	28
Thermo-Kinetic Framework for TGA Curve Modeling and Evaporation Enthalpy Determination in Composite Materials: The Case of Bone-Derived Hydroxyapatite	28
Free Energy Analysis of Solid–Liquid Coexistence in Water Under Superhydrophilic Cylindrical Confinement	28
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	27
Mechanism of Ribosomal A1493 in Stabilizing and Rigidly Supporting the Codon-Anticodon Helix During tRNA Recognition	27
Entropic Origin of Ionic Interactions in Polar Solvents	27
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	27
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	27
Bond Bundle Analysis of Ketosteroid Isomerase	27
Conformational Flexibility of Solvent Molecules Enables Li-Ion Hopping in Highly Concentrated Electrolytes	27
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	27
Hydration Structure of Na ⁺ and K ⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	27
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	27
Effect of Mg ²⁺ Ions on Transport Properties in Molten Chloride Fast Reactor Fuels	27
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	26
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	26
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	26
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	26
Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticle Loading with Molecular Dynamics Simulations and Machine Learning	26
Hydrogen-Bond Network in Equimolar N -Methylacetamide–Water: Integrated Neutron Scattering, Molecular Dynamics, DFT–NBO–AIM, and Machine Learning Analysi	26
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	26
Role of Alkali Cations in DNA–Thioflavin T Interaction	26
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	25
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	25
Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced Sampling	25
Issue Publication Information	25
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	25
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	25
Issue Publication Information	25
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	25
Ionic Liquid-Enhanced Interfaces to Boost Reactive CO ₂ Capture	25
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	25
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	25
Issue Publication Information	25
Study on the Photophysics of Red-Emitting meso-Substituted α,α′-Dithiophene BODIPYs and Exploration of Their Application Potential	24
Issue Editorial Masthead	24
Issue Editorial Masthead	24
Equation of State of Charged Rod Dispersions	24
A Review of 2024 at The Journal of Physical Chemistry	24
Issue Editorial Masthead	24
Issue Editorial Masthead	24
Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	24
Issue Editorial Masthead	24
Issue Editorial Masthead	24
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	23
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	23

Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	23
Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations	23
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	23
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	23
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	23
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	23
Elucidating the Quenching Mechanism of Tris(2,2′-bipyridyl)ruthenium(II) Complex in the Water–Glycerol Binary System Based on the Microscopic Structure of the Media	23
Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force A	23
Issue Editorial Masthead	23
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	23
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	23
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	23
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	23
Different pK_a Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly	23
Deciphering the Mechanism of Carbon Dots toward Sequential Detection of Mercury and l -Cysteine: Excitation Wavelength Matters	23
Anisotropic and Finite Effects on Intermolecular Vibration and Relaxation Dynamics: Low-Frequency Raman Spectroscopy of Water Film and Droplet on Graphene by Molecular Dynamics Simulations	22
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	22
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	22
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	22
Effect of Small Molecule Organic Matter on CH ₄ Adsorption and Desorption Characteristics in Coal	22
Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance	22
Synthesis, Characteristics, and Thermodynamic Properties of the Ionic Liquid [Na][TOTO] and Its Binary Mixtures with Different Solvents	22
Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers	22
Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach	22
Shear and Structural Relaxation in Superconcentrated Lithium Bis(trifluoromethanesulfonyl)amide Aqueous Solutions	22
The Accommodation of Excess Charge in Binary Particle Lattices: A Many-Body Electrostatic Study	22
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	22
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	22
Hydrogen-Induced Morphological Changes in Semi-Crystalline Polyamides Investigated by ¹³C Solid-State Nuclear Magnetic Resonance Techniques	22
Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents	22
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	22
Potential Distribution across Model Membranes	22
Transition and Regulation of MicroRNA Let-7a Conformation at the Membrane Interface by Different Ionic Solutions	22
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	22
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	22
Investigating the Impact of Base Pair Mismatches on Cas13d Cleavage Efficiency Using Molecular Dynamics Simulations	21
Dynamics of Aβ42 Tetramer by REST2-CHARMM36m Simulations	21
A New Set of Combining Rules for Mie (λ, 6) Potential	21
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	21
Exploring Water Beyond the Solvent: Insights into Density Fluctuations and EGFP Unfolding via Luminescence Thermometry	21
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	21
Pouring SIRAH on NAMD	21
¹²⁹ Xe Nuclear Magnetic Resonance in Polymeric Membranes: A Computational Study of the Effect of Pore Size and Void Distribution on the Xenon Chemical Shift	21
Synthesis, Mesophases, and Combined Thermal, Structural, and Spectroscopic Analysis of Photoresponsive Azobenzene Alkanoates ( 10OABOOC m	21
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway	21
Phase Diagram of Aqueous Solutions of LiCl: a Study of Concentration Effects on the Anomalies of Water	21
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	21
Combined Experimental and Computational Study on the Structure–Property Relationships of Mono- and Dicationic Imidazolium Ionic Liquids for CO ₂ Capt	21
Ionic Liquids as Antibacterial and Drug Delivery Agents: How Cationic Amphiphilic Structure Controls Morphology Changes in Lipid Bilayers and Penetration Mechanism	21
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	21
Microscopic Insights into the Solvation of Stapled Peptides–A Case Study of p53-MDM2	20
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	20
Line Shape Analysis of ¹⁹F NMR-Monitored Chemical Denaturation of a Fold-Switching Protein RfaH Reveals Its Slow Folding Dynamics	20
Classical Density Functional Theory Coupled to the SAFT-VR Mie Equation of State: Extension to Associating Fluids	20
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	20
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field	20
Minimal Collective Variables for Conformational Transitions in Steered and Temperature-Accelerated MD Simulations: A T4 Lysozyme Case Study	20
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	20
Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	20
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	20
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	20
How Surface Functionalization Controls Confined Electrolyte Structure and Dynamics at Graphene Interfaces	20
Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism	20
Lipid-Mediated Aggregation of Influenza Fusion Peptide	20
Nonconjugated Substituents Modulate Excited-State Dynamics of Keto-Carotenoids	20
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	20
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	20
Early α-Synuclein Heterodimerization Kinetics Predict Parkinson’s Disease Onset	20
Molecular Insights into the Bio-oligomer Complexation with siRNA toward Therapeutic Applications	20
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides	20
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	19
Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale	19
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	19
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	19
Deciphering the Third Phase Structure in Uranium Extraction with Aliphatic Amines Using Combined Small-Angle X-ray and Neutron Scattering	19
Analyzing Spatial Variations in Molecular Mobility in Hydrated Amorphous Drug-Polymer Blends Using Fourier Transform Fluorescence Recovery After Photobleaching and Image Segmentation	19
Noncovalent S–S···S–S Interactions between Disulfide Bridges in Proteins: A Combined PDB Analysis and Quantum Chemical Study	19
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	19
Sampling Challenges of MM/PBSA Binding Energy Calculations	19
Structure–Stability Relationship in Aqueous Colloids of Latex Particles and Gemini Surfactants	19
Atomistic Insights into the Operation of an Electrospray Ionization Emitter: Dielectric Effects and Electrophoretic Charge Separation	19
Unveiling Electrolyte-Dependent Coordination Site Dynamics for Redox Mediator Design in Lithium-O ₂ Batteries: Exchange vs Rearrangement	19
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	19
Backmapping with Mapping and Isomeric Information	19
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	19
Physical Chemistry of Microplastics and Nanoplastics	19
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	19
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations	19
The Adsorption Behavior of Surfactants on Hydrophobic Surfaces: Dissipative Particle Dynamics Study	19
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	19
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	19
Ionic Liquid-Functionalized Carbon Quantum Dots Modulate the Structure and Function of Human Serum Albumin: Insights from Experiment and Molecular Dynamics Simulation	19
CDK5–p25 Peptide Inhibitor Samples an Intrinsically Disordered Ensemble in Solution	19
Analysis of the Effects of Ionic Liquid Properties on Electrospray Thruster Performance	19
How Does an Anti-Cancer Peptide Passively Permeate the Plasma Membrane of a Cancer Cell and Not a Normal Cell?	19