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 2021-07-01 to 2025-07-01.)

Article	Citations
Issue Editorial Masthead	138
Issue Editorial Masthead	134
Issue Publication Information	106
Issue Publication Information	91
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	83
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	65
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	64
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	63
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	62
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	60
Role of Alkali Cations in DNA–Thioflavin T Interaction	58
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	57
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	56
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	55
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	53
Cholesterol in Synaptic Vesicle Membranes Regulates the Vesicle-Binding, Function, and Aggregation of α-Synuclein	50
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	50
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	49
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	47
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	45
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	44
Coarse-Grained Simulations Suggest Potential Competing Roles of Phosphoinositides and Amphipathic Helix Structures in Membrane Curvature Sensing of the AP180 N-Terminal Homology Domain	44
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	44
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	43
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	43

Issue Publication Information	42
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	42
Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts	41
Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	41
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates	41
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	39
Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations	38
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	38
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures	38
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	38
Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin	37
Molecular Dynamics of Hemoglobin Reveals Structural Alterations and Explains the Interactions Driving Sickle Cell Fibrillation	37
Impact of Inert Crowders on Host–Guest Recognition Process	37
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	37
Comparison between Ab Initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization	37
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	37
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	36
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	36
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	36
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	36
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	36
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	35
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	35
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	35
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	35
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	34
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	34
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	34
Inversion of Supramolecular Chirality by In Situ Hydrolyzation of Achiral Diethylene Glycol Motifs	34
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	34
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	33
Issue Publication Information	33
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	33
Issue Publication Information	33
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	33
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	33
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	33
Stationary and Time-Dependent Carbon Monoxide Stretching Mode Features in Carboxy Myoglobin: A Theoretical–Computational Reappraisal	32
OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	31
Evaluating the Conformations and Dynamics of Peptoid Macrocycles	31
Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability	31
Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	31
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	30
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	30
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	30
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	30
A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	29
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	28
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	28
Achieving Symmetry-Breaking Charge Separation in Perylenediimide Trimers: The Effect of Bridge Resonance	28

Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy	28
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	27
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	27
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	27
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	27
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	27
Bond Bundle Analysis of Ketosteroid Isomerase	27
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	27
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	27
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	27
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	27
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	27
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	26
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	26
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	26
Thermodynamic and Kinetic Studies on the Conversion of Solvent-Shared to Contact Ion Pairs in Sparingly Soluble MF₂ (M = Mg²⁺ and Ca²⁺) Aqueous Solutions: Implications	26
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	26
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	26
Experimental and Computational Exploration of the NaF–ThF₄ Fuel System: Structure and Thermochemistry	26
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	25
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	25
Tribute to José N. Onuchic	25
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	25
Effect of Protonation on Optical and Electrochemical Properties of Thiophene–Phenylene-Based Schiff Bases with Alkoxy Side Groups	25
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	25
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	25
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	25
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)	25
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	25
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	25
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	25
Multifractality in Surface Potential for Cancer Diagnosis	24
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules	24
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	24
Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	24
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	24
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	24
Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug	24
Entropic Origin of Ionic Interactions in Polar Solvents	24
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	24
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	24
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	24
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	24
Subset of Fluorophores Is Responsible for Radiation Brightening in Viromimetic Particles	23
Morphology of Nanometric Overlayers Made of Porphyrin-Type Molecules Physisorbed on Cellulose Iβ Crystals and Nanocrystals	23
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations	23
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	23
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	23
Validation of the “Stoichiometric Hydration Ice-Bridge Model” Provides Method To Predict Protein Folding Energetics	23
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	23
Mechanistic Pathway of Lipid Phase-Dependent Lipid Corona Formation on Phenylalanine-Functionalized Gold Nanoparticles: A Combined Experimental and Molecular Dynamics Simulation Study	23
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	23
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	22
Coarse-Grained Insights into Insulin Aspart Adsorption on Plasticized Poly(vinyl chloride) (PVC) Surfaces	22
Hydration Structure of Na⁺ and K⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	22
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	22
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	22
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	22
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	22
The Role of Electron Donating Ability of Pendant Groups in the Photophysics of Donor–Acceptor–Donor Diaminoterephthalate Derivatives	22
Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	22
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	22
Chromophore Orientation-Dependent Photophysical Properties of Pyrene–Naphthalimide Compact Electron Donor–Acceptor Dyads: Electron Transfer and Intersystem Crossing	22
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	22
Issue Editorial Masthead	21
Issue Editorial Masthead	21
Issue Publication Information	21
Issue Publication Information	21
Understanding the Influence of Gd Deposition on the MPI and MRI Performance of Fe₃O₄ Nanoparticles for Multimodal Imaging Applications	21
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of trans-4-Hydroxy-l-Proline Dehydratase	21
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks	21
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Issue Editorial Masthead	21
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Issue Editorial Masthead	21
Tracking Ultrafast Fluorescence Switch-On and Color-Tuned Dynamics in Acceptor–Donor–Acceptor Chromophore	21
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization	21
Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction	21
Issue Editorial Masthead	21
Issue Editorial Masthead	21

Issue Editorial Masthead	21
Issue Publication Information	21
Protic Ionic Liquids Can Be Both Free Proton Conductors and Benign Superacids	21
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	21
Issue Publication Information	21
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	20
Interaction of Zwitterionic Osmolyte Trimethylamine N-oxide (TMAO) with Molecular Hydrophobes: An Interplay of Hydrophobic and Electrostatic Interactions	20
Conformational Analysis of Fluoro-, Chloro-, and Proteo-Alkene Gly–Pro and Pro–Pro Isosteres to Mimic Collagen	20
Fluorescence Modulation by Ultrafast Chromophore Twisting Events: Developing a Powerful Toolset for Fluorescent-Protein-Based Imaging	20
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments	20
Computational Reconstruction and Analysis of Structural Models of Avian Cryptochrome 4	20
O-Methylation in Carbohydrates: An NMR and MD Simulation Study with Application to Methylcellulose	20
Minimal Collective Variables for Conformational Transitions in Steered and Temperature-Accelerated MD Simulations: A T4 Lysozyme Case Study	20
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	20
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	20
Dependence of Vibrational Energy Transfer on Distance in a Four-Helix Bundle Protein: Equidistant Increments with the Periodicity of α Helices	20
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	20
Understanding the Water-in-Salt to Salt-in-Water Characteristics across the Zinc Chloride : Water Phase Diagram	20
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	20
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	20
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	20
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	20
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	20
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	20
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis	20
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	20
Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways	20
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	20
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	20
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	20
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	19
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	19
Prolonged Association between Water Molecules under Hydrophobic Nanoconfinement	19
Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope	19
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	19
Landscape-Flux Framework for Nonequilibrium Dynamics and Thermodynamics of Open Hamiltonian Systems Coupled to Multiple Heat Baths	19
Statistical Mechanic and Phenomenological Approaches to Isomeric Effects in Thermodiffusion	19
A Review of 2024 at The Journal of Physical Chemistry	19
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	19
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	19
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	19
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	19
Different pK_a Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly	19
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	19
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	19
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	19
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	19
Equation of State of Charged Rod Dispersions	19
Potential Distribution across Model Membranes	19
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	19
SlyD Accelerates trans-to-cis Prolyl Isomerization in a Mechanosignaling Protein under Load	19
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer	19
Effects of Gold Nanoparticles on the Stepping Trajectories of Kinesin	19
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	18
Line Shape Analysis of ¹⁹F NMR-Monitored Chemical Denaturation of a Fold-Switching Protein RfaH Reveals Its Slow Folding Dynamics	18
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	18
Kineto-Mechanistic Investigation of Effect of Macromolecular Crowding on the Breathing of DNA Bubble	18
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides	18
Machine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures	18
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	18
Multiscale Water Dynamics on Protein Surfaces: Protein-Specific Response to Surface Ions	18
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	18
How Does an Anti-Cancer Peptide Passively Permeate the Plasma Membrane of a Cancer Cell and Not a Normal Cell?	18
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	18
Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	18
Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers	18
Structure–Stability Relationship in Aqueous Colloids of Latex Particles and Gemini Surfactants	18
Diffusion Behaviors of CaCl₂–NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation	18
RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	18
Phase Diagram of Aqueous Solutions of LiCl: a Study of Concentration Effects on the Anomalies of Water	18
Revising Manuscripts: Trying to Make Everyone Happy	18
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	18
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	18
Mobility of Bacterial Protein Hfq on dsDNA: Role of C-Terminus-Mediated Transient Binding	18
Demystifying Preferential Solvation Phenomena	18
Redefining the Molecular Interplay between Dimethyl Sulfoxide, Lipid Bilayers, and Dehydration	18
Temperature Modulation of the DBDp53 Structure as Monitored by Static and Time-Resolved Fluorescence Combined with Molecular Dynamics Simulations	18
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	18
Analysis of the Effects of Ionic Liquid Properties on Electrospray Thruster Performance	18
Hydration and Charge-Transfer Effects of Alkaline Earth Metal Ions Binding to a Carboxylate Anion, Phosphate Anion, and Guanine Nucleobase	18
Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions. II: Role of the Size and Charge Sign of the Counterions	18
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	18
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	18
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	18
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	18
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	18
Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	18
Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations	18
Competing Roles of Ca²⁺ and Nonmuscle Myosin IIA on the Dynamics of the Metastasis-Associated Protein S100A4	18
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins	18
Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance	17
Issue Editorial Masthead	17
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	17
Modeling Impact of Regiodefects on the Electrocaloric Effect in Poly(VDF-co-TrFE) Copolymers	17
Roles of the Flexible Primary Coordination Sphere of the Mn₄CaO_x Cluster: What Are the Immediate Decay Products of the S₃ State?	17