OOIR: Observatory of International Research

Papers

(The median citation count of Journal of Physical Chemistry B is 2. 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 2021-02-01 to 2025-02-01.)

Article	Citations
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	90
Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network	89
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	71
Elevated Fibrinogen Level Reduces Therapeutic Efficiency of AD Drugs: Biophysical Insights into the Interaction of FDA-Approved Cholinesterase Inhibitors with Human Fibrinogen	71
Etalon-Assisted Study of the Strong CO Ligand Vibrations of the fac-[Re(CO)₃(bpy)(CH₃CN)]⁺ Octahedral Complex	68
Issue Editorial Masthead	65
Systematic Method for the Exploration, Representation, and Classification of the Diphenylalanine Solvatomorphic Space	64
Measuring pico-Newton Forces with Lipid Anchors as Force Sensors in Molecular Dynamics Simulations	64
Binding of a Pyrene-Based Fluorescent Amyloid Ligand to Transthyretin: A Combined Crystallographic and Molecular Dynamics Study	62
Correction to “Phase Diagram of a Stratum Corneum Lipid Mixture”	58
From Protein Design to the Energy Landscape of a Cold Unfolding Protein	57
On Local Structure Equilibration of Ca²⁺ in Solution by Ab Initio Molecular Dynamics	56
Unexpected Behavior in Thermal Conductivity of Confined Monolayer Water	54
Experimental Evidence of Slow Mode Water in the Vicinity of Poly(ethylene oxide) at Physiological Temperature	52
Structural-Based Modeling in Protein Engineering. A Must Do	50
Mechanistic Insights into How the Protonation State of D234 Dictates the Reactivity in Streptomyces coelicolor β-N-Acetylhexosaminidase	49
Fluorine Substituted Proline Enhances the Tubulin Binding Potential of a Tetrapeptide at the GTP Binding Pocket Causing the Inhibition of Microtubule Motility and an Antimitotic Effect	45
Issue Publication Information	45
A Criterion for the Formation of Nonequilibrium Self-Assembled Structures	45
Issue Editorial Masthead	43
Vibrational Coupling and Hydrogen-Bond Structure of Water in the Extended Hydration Shell of Metal Ions	42
Issue Publication Information	41
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	40
Correction to “Design of an Electrostatic Frequency Map for the NH Stretch of the Protein Backbone and Application to Chiral Sum Frequency Generation Spectroscopy”	40
Modulating Enzyme’s Conformational Space: Impact of Substrate Binding, Mode Alteration, and Active Site Mutation in DapC, an Aminotransferase Enzyme of Lysine Biosynthetic Pathway	40

Helicene Structure between DNA and Cyanuric Acid: The Role of Noncovalent Interactions	40
Predicting Carbonic Anhydrase Binding Affinity: Insights from QM Cluster Models	40
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	39
Ion–Ion Structural Correlation and Dynamics of Water in Aqueous NaCl Solutions with a Wide Range of Concentrations	38
Issue Editorial Masthead	38
Understanding Cysteine Reactivity in Protein Environments with Electric Fields	38
Virtual Special Issue on Machine Learning in Physical Chemistry Volume 2	37
Tracking the Structural Development of Amyloid Precursors in the Insulin B Chain and the Inhibition Effect by Fibrinogen	37
Salt-Induced Linker Dehydration Modulates Micellar Structure in Ether-Linked Sulfate Surfactants	37
Molecular Insights into the Self-Assembly of a Full-Length hIAPP Trimer: β-Protofibril Formed by β-Hairpin Lateral or Longitudinal Association	37
Temperature-Dependent Dielectric Relaxation Measurements of (Betaine + Urea + Water) Deep Eutectic Solvent in Hz-GHz Frequency Window: Microscopic Insights into Constituent Contributions and Relaxatio	36
Short PolyA RNA Homopolymers Undergo Mg²⁺-Mediated Kinetically Arrested Condensation	36
Crystallization Kinetics of Phosphonium Ionic Liquids: Effect of Cation Alkyl Chain Length and Thermal History	36
Issue Publication Information	36
Bidirectional Optical Control of Proton Motive Force in Escherichia coli Using Microbial Rhodopsins	36
Ultrafine Network-Like Monolayer Structures of Amphiphilic Hyperbranched Copolymers Revealed by the Relative Aggregation Number Method	35
Experimental Investigation on Electrical Conductivity Variation of Carnosine and Zinc Chloride Aqueous Solutions under Microwave Irradiation	35
QM/MM Study of the Reaction Mechanism of L-Tyrosine Hydroxylation Catalyzed by the Enzyme CYP76AD1	35
Polymorph-Specific Solubility Prediction of Urea Using Constant Chemical Potential Molecular Dynamics Simulations	35
Binding Modalities and Phase-Specific Regulation of Cyclin/Cyclin-Dependent Kinase Complexes in the Cell Cycle	34
Environmental Effects on Salt Bridge Stability in the Protein–Protein Interface: The Case of Hen Egg-White Lysozyme and Its Antibody, HyHEL-10	34
Using Density Functional Theory for Testing the Robustness of Mobile-Proton Molecular Dynamics Simulations on Electrosprayed Ions: Structural Implications for Gaseous Proteins	34
Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility	34
Pulsed EPR Study of the Initial Steps of Radical-Scavenging Reactions of C₇₀ with Diphenylphosphine Oxide, Hydroxycyclohexyl, and 2-Hydroxypropyl Radicals	33
Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity	32
Probing Intermolecular Interactions of Amyloidogenic Fragments of SOD1 by Site-Specific Tryptophan and Its Noncanonical Derivative	31
Confinement Effects on Reorientation Dynamics of Water Confined within Graphite Nanoslits	31
Dynamics of Ion Pairing in Dilute Aqueous HCl Solutions by Spectroscopic Measurements of Hydroxyl Radical Conversion into Dichloride Radical Anions	31
Mechanisms for the Deactivation of the Electronic Excited States of α-(2-Hydroxyphenyl)-N-phenylnitrone: From Intramolecular Proton and Charge Transfer to Structure Twisting and Aggregation	31
All-Atom Simulations of Human ACE2-Spike Protein RBD Complexes for SARS-CoV-2 and Some of its Variants: Nature of Interactions and Free Energy Diagrams for Dissociation of the Protein Complexes	31
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	31
Metastable Amorphous Dispersions of Hydrophobic Naphthalene Compounds Can Be Formed in Water without Stabilizing Agents via the “Ouzo Effect”	31
Suppression of Protein Structural Perturbations in Native Electrospray Ionization during the Final Evaporation Stages Revealed by Molecular Dynamics Simulations	30
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly	30
The Simulation of Solvent Polarizabilities and Dipolarities with Polarizable Continuum Model	30
Unveiling the Releasing Processes of Pt(II)-Based Anticancer Drugs from Oxidized Carbon Nanohorn: An In Silico Study	30
Issue Editorial Masthead	30
Quantum Sensing of Electron Transfer Pathways in Natural Photosynthesis Using Time-Resolved High-Field Electron Paramagnetic Resonance/Electron–Nuclear Double Resonance Spectroscopy	30
Computational Modeling of the Virucidal Inhibition Mechanism for Broad-Spectrum Antiviral Nanoparticles and HPV16 Capsid Segments	30
Molecular Dynamics Study on the Structure–Property Relationship of Self-Assembled Gear-Shaped Amphiphile Molecules with/without Methyl Groups	29
Nonequilibrium Dynamics of Transient Autoelectrophoresis and Effect of Surface Heterogeneity	29
Volumetric Properties of the Transition State Ensemble for Protein Folding	29
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	29
Light-Driven Chloride and Sulfate Pump with Two Different Transport Modes	28
Influence of TMAO and Pressure on the Folding Equilibrium of TrpCage	28
Knotting Optimization and Folding Pathways of a Go-Model with a Deep Knot	28
Cage Dynamics-Mediated High Ionic Transport in Li-O₂ Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide	28
Issue Editorial Masthead	28
Stochastic Monte Carlo Model for Simulating the Dynamic Liquid–Liquid Phase Separation in Bacterial Cells	28
A Review of 2022 and a Look at 2023	28

Liquid–Liquid Criticality in TIP4P/2005 and Three-State Models of Water	27
Ultrafast Dynamics and Liquid Structure in Mesoporous Silica: Propagation of Surface Effects in a Polar Aprotic Solvent	27
Analyzing Multimodal Probability Measures with Autoencoders	27
Complex Formation and Dissociation Dynamics on Amorphous Silica Surfaces	27
Speciation of La³⁺–Cl^– Complexes in Hydrothermal Fluids from Deep Potential Molecular Dynamics	27
Increasing Pump–Probe Signal toward Asymptotic Limits	27
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	27
Intrachain and Interchain Excited-State Dynamics of Temperature-Dependent Aggregation Copolymer in Solution	26
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	26
Modern Kinetics and Mechanism of Protein Folding: A Retrospective	26
Is a Dissociation Process Underlying the Molecular Origin of the Debye Process in Monohydroxy Alcohols?	26
Selective Recognition of Phosphatidylinositol Phosphate Receptors by C-Terminal Tail of Mitotic Kinesin-like Protein 2 (MKlp2)	26
Upconversion NaYF₄:Yb³⁺/Er³⁺@silica-TPGS Bio-Nano Complexes: Synthesis, Characterization, and In Vitro Tests for Labeling Cancer Cells	26
Issue Publication Information	26
Autobiography of Doros N. Theodorou	26
Issue Editorial Masthead	26
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	26
Comparison and Possible Binding Orientations of SARS-CoV-2 Spike N-Terminal Domain for Gangliosides GM3 and GM1	26
Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations	26
How Hydrogen Bonding Amplifies Isomeric Differences in Pyridones toward Strong Changes in Acidity and Tautomerism	26
Origin of Correlations between Local Conformational States of Consecutive Amino Acid Residues and Their Role in Shaping Protein Structures and in Allostery	25
Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits	25
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	25
Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass	25
Nanotube Template-Directed Formation of Strongly Coupled Dye Aggregates with Tunable Exciton Fluorescence Controlled by Switching between J- and H-Type Electronic Coupling	25
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	25
Issue Publication Information	25
Study of Intrachain Charge Transfer in a Blue Emissive Polyfluorene Random Copolymer	24
Unusual Transformation of Mixed Isomer Decahydroisoquinoline Stable Glasses	24
Correction to “Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study”	24
Diffusion Coefficients of Variable-Size Amphiphilic Additives in a Glass-Forming Polyethylene Matrix	24
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	24
Exploring the Folding Mechanism of Dimeric Superoxide Dismutase	24
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	24
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures	24
Solubility of Hydrophobes into Macrocyclic Hosts	24
Investigating the Impact of Network Functionalization on Protein Adsorption to Polymer Nanogels	24
Trajectory Statistical Learning of the Potential Mean of Force and Diffusion Coefficient from Molecular Dynamics Simulations	23
Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations	23
Cholesterol in Synaptic Vesicle Membranes Regulates the Vesicle-Binding, Function, and Aggregation of α-Synuclein	23
Adaptive Data-Driven Deep-Learning Surrogate Model for Frontal Polymerization in Dicyclopentadiene	23
Normal-to-Supercooled Liquid Transition in Molecular Glass-Formers: A Hidden Structural Transformation Fuelled by Conformational Interconversion	23
Efficient Red-to-Blue Triplet–Triplet Annihilation Upconversion Using the C₇₀-Bodipy-Triphenylamine Triad as a Heavy-Atom-Free Triplet Photosensitizer	23
Optical-Dissymmetry Phase Transitions in an Achiral Helical-Spring Polymer through Controlled Noncovalent Interactions	23
Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling	23
Pluronic P123/DMSO Lyotropic Liquid Crystal for Incorporating Bioactive Substances for Topical Application	23
Single-Particle Tracking in Poly(Ethylene Glycol) Diacrylate: Probe Size Effect on the Diffusion Behaviors of Nanoparticles in Unentangled Polymer Solutions	23
Water Structure at the Hydrophobic Nanodroplet Surface Revealed by Vibrational Sum Frequency Scattering Using Isotopic Dilution	22
Molecular Insight into the Ionic Conduction of Quaternary Ammonium and Phosphonium Cation-Based Ionic Liquids Using Dielectric and Spectroscopy Analyses	22
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	22
Effects of Shape on Interaction Dynamics of Tetrahedral Nanoplastics and the Cell Membrane	22
Solvated Electron in Acetonitrile: Radiation Yield, Absorption Spectrum, and Equilibrium between Cavity- and Solvent-Localized States	22
Biochemistry and Nanomechanical Properties of Human Colon Cells upon Simvastatin, Lovastatin, and Mevastatin Supplementations: Raman Imaging and AFM Studies	22
Intermolecular Dynamics of Positively and Negatively Charged Aromatics and Their Isoelectronic Neutral Analogs in Aqueous Solutions	22
Pressure and Temperature Dependence of Local Structure and Dynamics in an Ionic Liquid	22
Structure-Based Relative Energy Prediction Model: A Case Study of Pd(II)-Catalyzed Ethylene Polymerization and the Electronic Effect of Ancillary Ligands	22
Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium	21
Unraveling Copper Exchange in the Atox1-Cu(I)-Mnk1 Heterodimer: A Simulation Approach	21
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	21
Issue Publication Information	21
Vibrational Dipole–Dipole Coupling and Long-Range Forces between Macromolecules	21
Modulating the Photophysical Properties and Electron Transfer Rates in Diketopyrrolopyrrole-Based Coordination Polymers	21
Effects of Nanoconfinement on Dynamics in Concentrated Aqueous Magnesium Chloride Solutions	21
A Possible Mechanism for Aggregation-Induced Chlorophyll Fluorescence Quenching in Light-Harvesting Complex II from the Marine Green Alga Bryopsis corticulans	21
Lipid-Specific Direct Translocation of the Cell-Penetrating Peptide NAF-1^44–67 across Bilayer Membranes	21
Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin	21
Analytical Aspects of ANSA–BSA Association: A Thermodynamic and Conformational Approach	21
Issue Publication Information	21
Issue Publication Information	20
Issue Editorial Masthead	20
Effective Na⁺-Binding Ability and Molecular Assembly of an Alkylamide-Substituted Penta(ethylene)glycol Derivative	20
Drug Binding to BamA Targets Its Lateral Gate	20
Issue Publication Information	20
Probing the Internal Dynamics and Shape of Simple Peptides in Urea, Guanidinium Hydrochloride, and Proline Solutions with Time-Resolved Fluorescence Anisotropy and Atomistic Cosolvent Simulations	20
Issue Editorial Masthead	20
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	20
Coarse-Grained Simulations Suggest Potential Competing Roles of Phosphoinositides and Amphipathic Helix Structures in Membrane Curvature Sensing of the AP180 N-Terminal Homology Domain	20
Issue Publication Information	20
Photophysical Properties of Noncanonical Amino Acid 7-Fluorotryptophan Sharply Different from Those of Canonical Derivative Tryptophan: Spectroscopic and Quantum Chemical Calculations	20
Viscoelasticity and Noise Properties Reveal the Formation of Biomemory in Cells	20

Molecular Insights into the Inhibition and Disaggregation Effects of EGCG on Aβ40 and Aβ42 Cofibrillation	20
Effect of Lithium-Ion on the Structural Organization of Monocationic and Dicationic Ionic Liquids	19
Impact of the Force Field on the Calculation of Density and Surface Tension of Epoxy–Resins	19
Influence of Substrate Hydrophilicity on Structural Properties of Supported Lipid Systems on Graphene, Graphene Oxides, and Silica	19
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)	19
Illustrating the Effect of Small Molecules Derived from Natural Resources on Amyloid Peptides	19
Enhanced Fluorescence by Inter/Intramolecular Hydrogen Bonding in Si-Substituted Coumarins	19
Reversible Change between Excimer and Monomer Forms of Perylene Induced by Water Absorption and Dehydration of Poly-N-isopropylacrylamide Gel	19
Structural Transitions at the Water/Oil Interface by Ionic-Liquid-like Surfactant, 1-Butyl-3-methylimidazolium Dioctyl Sulfosuccinate: Measurements and Mechanism	19
Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations	19
Preferential Recognition of Human Telomeric G-Quadruplex DNA by a Red-Emissive Molecular Rotor	19
Molecular Dynamics Simulations of Complexation of Am(III) with a Preorganized Dicationic Ligand in an Ionic Liquid	19
Pushing and Pulling: A Dual pH Trigger Controlled by Varying the Alkyl Tail Length in Heme Coordinating Peptide Amphiphiles	19
Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	19
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	19
Stochastic Kinetic Treatment of Protein Aggregation and the Effects of Macromolecular Crowding	19
Rapid Determination of the Topology of Oligomeric α-Helical Membrane Proteins by Water- and Lipid-Edited Methyl NMR	19
Thermodynamic Study of the Electric Field Effect on Liquid–Vapor Mixture at Equilibrium: An Analysis on a Water–Ethanol Mixture	19
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	19
Effect of Hydrodynamic Interactions and Flow on Charge Transport in Redox-Active Polymer Solutions	19
Photogenerated Radical Pair between Flavin and a Tryptophan-Containing Transmembrane-Type Peptide in a Large Unilamellar Vesicle	19
HYSCORE and QM/MM Studies of Second Sphere Variants of the Type 1 Copper Site in Azurin: Influence of Mutations on the Hyperfine Couplings of Remote Nitrogens	18
Variable Regions of p53 Isoforms Allosterically Hard Code DNA Interaction	18
Experimental and Computational Exploration of the NaF–ThF₄ Fuel System: Structure and Thermochemistry	18
Molecular Mechanism of the Intercalation of the SOX-4 Protein into DNA Inducing Bends and Kinks	18
Self-Assembly of Amyloid-Beta (Aβ) Peptides from Solution to Near In Vivo Conditions	18
ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents	18
Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations	18
Entropic Origin of Ionic Interactions in Polar Solvents	18
Conformation of Pyroglutamated Amyloid β (3–40) and (11–40) Fibrils – Extended or Hairpin?	18
Optically Electroactive Polymer Synthesized in a Liquid Crystal with Cyclosporin A─Circularly Polarized Electron Spin Resonance	18
Distinguishing between the Electrostatic Effects and Explicit Ion Interactions in a Stark Probe	18
Carbon Nanoparticle-Induced Changes to Lipid Monolayer Structure at Water–Air Interfaces	18
Finite-Size Effects and Optimal System Sizes in Simulations of Surfactant Micelle Self-Assembly	18
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	18
Structural Markers of the Frenkel Line in the Proximity of Widom Lines	18
Dimension and Flexibility of Polystyrenesulfonate Chains in Methanol–Water	18
Revealing Differential Interaction Forces during Nanopore DNA Sequencing	18
Singlet Fission Dynamics of Colloidal Nanoparticles of a Perylenediimide Derivative in Solutions	18
Molecular Insights into Phosphorylation-Induced Allosteric Conformational Changes in a β₂-Adrenergic Receptor	18
Impact of Lipid Peroxidation on the Response of Cell Membranes to High-Speed Equibiaxial Stretching: A Computational Study	18
Ion Valency and Concentration Effect on the Structural and Thermodynamic Properties of Brine–Decane Interfaces with Anionic Surfactant (SDS)	18
Molecular Origins of Shock Dissipation in Polymer-Based Nanocomposites	18
Why Do Most Aromatics Fail to Support Hole Hopping in the Cytochrome c Peroxidase–Cytochrome c Complex?	17
Insights into the Absorption of Hydrocarbon Gases in Phosphorus-Containing Ionic Liquids	17
Relations among Unidirectional Fluxes at Equilibrium, Committors, and First Passage and Transition Path Times	17
Co-assembly of Amphiphilic Triblock Copolymers with Nanodrugs and Drug Release Kinetics in Solution	17
Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular Interactions	17
Issue Editorial Masthead	17
Tuning by Hydrogen Bonding in Photosynthesis	17
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations	17
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	17
Trajectory-Extending Kinetic Monte Carlo Simulations to Evaluate Pure and Gas Mixture Diffusivities through a Dense Polymeric Membrane	17
Reactive Vortexes in a Naturally Activated Process: Non-Diffusive Rotational Fluxes at Transition State Uncovered by Persistent Homology	17
Retinal–Carotenoid Interactions in a Sodium-Ion-Pumping Rhodopsin: Implications on Oligomerization and Thermal Stability	17
Dimer Interface Destabilization of Photodissociative Dronpa Driven by Asymmetric Monomer Dynamics	17
A Study on the Binding Mechanism and the Impact of Key Residue Mutations between SND1 and MTDH Peptide through Molecular Dynamics Simulations	17
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	17
Joint Detection of Change Points in Multichannel Single-Molecule Measurements	17
Boosting Phosphoric Acid Retention in Polymer Electrolyte Membranes by Zwitterions: Insights from DFT Calculations and MD Simulations	17
Why is Dimeric 3D Domain Swapping in Antibody Light Chains Missing from the Solution? Atomistic Insights Mechanisms	17
Effects of the Degree of Deacetylation on the Single-Molecule Mechanics of Chitosans	17
Temperature-Dependent Kinetic Isotope Effects in R67 Dihydrofolate Reductase from Path-Integral Simulations	17
Tryptophan as a Template for Development of Visible Fluorescent Amino Acids	17
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	17
Representability and Dynamical Consistency in Coarse-Grained Models	17
Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein	17
Photoinduced Cascading Charge Transfer in Perylene Bisimide-Based Triads	17
Rigidity and Superfast Signal Propagation in Fluids and Solids in Non-Equilibrium Steady States	17
Understanding the Positive Role of Ionic Liquids in CO₂ Capture by Poly(ethylenimine)	17
A Revisit to Turnover Kinetics of IndividualEscherichia coliβ-Galactosidase Molecules	17
Enticing a Proton using Single Ammonia Molecule as Bait	17
Hemoglobin–PEG Interactions Probed by Small-Angle X-ray Scattering: Insights for Crystallization and Diagnostics Applications	17
The Theoretical and Experimental Insights into the Radical Scavenging Activity of Rubiadin	17
Infrared Spectroscopy of Li⁺ Solvation in EmimBF₄ and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment	17
Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters	17
Possible Mechanism of Ion Selectivity in Eukaryotic Voltage-Gated Sodium Channels	17
Issue Publication Information	16
Single-Molecule Fluorescence Spectroscopy of Phase-Separated 10,12-Pentacosadynoic Acid Films	16
Allosteric Signaling in PDZ Energetic Networks: Embedding Error Analysis	16
Issue Editorial Masthead	16
R–D–A and R–D−π–A Structured AIEgens: Relationship between Electronic, Conformational Characteristics and Photophysical Properties	16
A Simulation Study of the Effect of Naturally Occurring Point Mutations on the SRY-DNA Complex	16
Autobiography of W. E. (William Esco) Moerner	16
Issue Publication Information	16
Contribution of the Induced-Dipole Interaction to Methane Aggregation in Water	16
Issue Publication Information	16
Tuning the Catalytic Activity of Synthetic Enzyme KE15 with DNA	16
Issue Editorial Masthead	16
Probing Monomer and Dimer Adsorption Trends in the MFI Framework	16
Orientation Distribution of Molecules in a Smectic Liquid Crystal with a Distorted Director Geometry	16
Issue Publication Information	16
Issue Editorial Masthead	16
Issue Editorial Masthead	16
Tribute to W. E. Moerner	16