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 2021-05-01 to 2025-05-01.)

Article	Citations
Issue Editorial Masthead	127
Issue Editorial Masthead	95
Issue Editorial Masthead	94
Issue Editorial Masthead	86
Issue Publication Information	75
Multifractality in Surface Potential for Cancer Diagnosis	75
Issue Publication Information	72
Stochastic Kinetic Treatment of Protein Aggregation and the Effects of Macromolecular Crowding	66
Tribute to José N. Onuchic	62
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)	57
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	57
Photophysical Properties of Noncanonical Amino Acid 7-Fluorotryptophan Sharply Different from Those of Canonical Derivative Tryptophan: Spectroscopic and Quantum Chemical Calculations	56
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	56
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	54
Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug	52
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	51
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	50
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	50
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	49
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	49
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	48
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	46
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	45
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	44
Issue Publication Information	43

Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	43
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	43
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	43
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates	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	42
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	41
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	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
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	40
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	38
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	38
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	37
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	37
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	37
Finite-Size Effects and Optimal System Sizes in Simulations of Surfactant Micelle Self-Assembly	37
Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin	36
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures	36
Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations	36
Molecular Dynamics Simulations of the Vapor–Liquid Equilibria in CO₂/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures	36
Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	36
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	36
Impact of Inert Crowders on Host–Guest Recognition Process	35
Chromophore Orientation-Dependent Photophysical Properties of Pyrene–Naphthalimide Compact Electron Donor–Acceptor Dyads: Electron Transfer and Intersystem Crossing	35
Molecular Dynamics of Hemoglobin Reveals Structural Alterations and Explains the Interactions Driving Sickle Cell Fibrillation	34
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	34
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	34
Comparison between Ab Initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization	34
Subset of Fluorophores Is Responsible for Radiation Brightening in Viromimetic Particles	34
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	34
Role of Alkali Cations in DNA–Thioflavin T Interaction	34
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	33
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	33
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	33
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	33
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	33
Morphology of Nanometric Overlayers Made of Porphyrin-Type Molecules Physisorbed on Cellulose Iβ Crystals and Nanocrystals	32
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	32
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	32
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	32
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	31
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	31
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	31
Inversion of Supramolecular Chirality by In Situ Hydrolyzation of Achiral Diethylene Glycol Motifs	31
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	31
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	31
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	30
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	29
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	29
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	29

Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	29
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	29
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	29
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	29
Issue Publication Information	28
Issue Publication Information	28
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	28
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	28
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	28
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	28
Stationary and Time-Dependent Carbon Monoxide Stretching Mode Features in Carboxy Myoglobin: A Theoretical–Computational Reappraisal	28
Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	28
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	27
Bond Bundle Analysis of Ketosteroid Isomerase	27
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	27
Achieving Symmetry-Breaking Charge Separation in Perylenediimide Trimers: The Effect of Bridge Resonance	27
Effect of Protonation on Optical and Electrochemical Properties of Thiophene–Phenylene-Based Schiff Bases with Alkoxy Side Groups	27
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	26
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	26
Entropic Origin of Ionic Interactions in Polar Solvents	26
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	26
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	26
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	26
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	26
OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	26
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	26
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	25
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	25
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	25
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	25
Hydration Structure of Na⁺ and K⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	25
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	25
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	25
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	25
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	24
Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability	24
Coarse-Grained Simulations Suggest Potential Competing Roles of Phosphoinositides and Amphipathic Helix Structures in Membrane Curvature Sensing of the AP180 N-Terminal Homology Domain	24
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	24
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	24
Cholesterol in Synaptic Vesicle Membranes Regulates the Vesicle-Binding, Function, and Aggregation of α-Synuclein	24
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	24
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	24
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	24
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	24
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	24
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	23
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	23
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	23
Evaluating the Conformations and Dynamics of Peptoid Macrocycles	23
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	23
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	23
Mechanistic Pathway of Lipid Phase-Dependent Lipid Corona Formation on Phenylalanine-Functionalized Gold Nanoparticles: A Combined Experimental and Molecular Dynamics Simulation Study	23
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	23
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	23
Experimental and Computational Exploration of the NaF–ThF₄ Fuel System: Structure and Thermochemistry	22
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	22
Competing Roles of Ca²⁺ and Nonmuscle Myosin IIA on the Dynamics of the Metastasis-Associated Protein S100A4	22
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	22
Issue Publication Information	22
Issue Editorial Masthead	22
Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations	22
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules	22
Issue Publication Information	22
Issue Editorial Masthead	22
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field	22
Revising Manuscripts: Trying to Make Everyone Happy	22
Issue Publication Information	22
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	22
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	22
Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy	22
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	22
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Issue Editorial Masthead	22
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Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations	22
Pouring SIRAH on NAMD	21
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Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	21
Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	21
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of trans-4-Hydroxy-l-Proline Dehydratase	21

Issue Publication Information	21
Machine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures	21
Issue Editorial Masthead	21
Phase Diagram of Aqueous Solutions of LiCl: a Study of Concentration Effects on the Anomalies of Water	21
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	21
Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy	21
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Issue Publication Information	21
Tracking Ultrafast Fluorescence Switch-On and Color-Tuned Dynamics in Acceptor–Donor–Acceptor Chromophore	21
Protic Ionic Liquids Can Be Both Free Proton Conductors and Benign Superacids	21
Understanding the Influence of Gd Deposition on the MPI and MRI Performance of Fe₃O₄ Nanoparticles for Multimodal Imaging Applications	21
Kineto-Mechanistic Investigation of Effect of Macromolecular Crowding on the Breathing of DNA Bubble	20
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	20
Mobility of Bacterial Protein Hfq on dsDNA: Role of C-Terminus-Mediated Transient Binding	20
Conformational Analysis of Fluoro-, Chloro-, and Proteo-Alkene Gly–Pro and Pro–Pro Isosteres to Mimic Collagen	20
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks	20
Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction	20
Understanding the Water-in-Salt to Salt-in-Water Characteristics across the Zinc Chloride : Water Phase Diagram	20
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins	20
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments	20
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450_OleT	20
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	20
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	20
Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways	20
Analysis of the Effects of Ionic Liquid Properties on Electrospray Thruster Performance	20
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	20
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	20
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	20
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization	20
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	20
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	19
Potential Distribution across Model Membranes	19
O-Methylation in Carbohydrates: An NMR and MD Simulation Study with Application to Methylcellulose	19
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	19
Fluorescence Modulation by Ultrafast Chromophore Twisting Events: Developing a Powerful Toolset for Fluorescent-Protein-Based Imaging	19
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	19
Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	19
Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope	19
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	19
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	19
Prolonged Association between Water Molecules under Hydrophobic Nanoconfinement	19
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	19
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	19
Equation of State of Charged Rod Dispersions	19
Mechanistic Insight on BioIL-Induced Structural Alterations in DMPC Lipid Bilayer	19
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	19
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	19
Interactions and Dynamics in Aqueous Solutions of pH-Responsive Polymers: A Combined Fluorescence and Dielectric Relaxation Study	19
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	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
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	19
Line Shape Analysis of ¹⁹F NMR-Monitored Chemical Denaturation of a Fold-Switching Protein RfaH Reveals Its Slow Folding Dynamics	19
Structure–Stability Relationship in Aqueous Colloids of Latex Particles and Gemini Surfactants	19
New State-Diagram of Aqueous Solutions Unveiling Ionic Hydration, Antiplasticization, and Structural Heterogeneities in LiTFSI–H₂O	19
Hydration and Charge-Transfer Effects of Alkaline Earth Metal Ions Binding to a Carboxylate Anion, Phosphate Anion, and Guanine Nucleobase	19
Diffusion Behaviors of CaCl₂–NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation	19
Backmapping with Mapping and Isomeric Information	19
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	19
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	19
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	19
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	19
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	19
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	19
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	18
A Review of 2024 at The Journal of Physical Chemistry	18
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer	18
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides	18
Pushing Camera-Based Single-Molecule Kinetic Measurements to the Frame Acquisition Limit with Stroboscopic smFRET	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
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	18
Multiscale Water Dynamics on Protein Surfaces: Protein-Specific Response to Surface Ions	18
Shape-Changing Bottlebrush Polymers	18
Temperature Modulation of the DBDp53 Structure as Monitored by Static and Time-Resolved Fluorescence Combined with Molecular Dynamics Simulations	18
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	18
Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach	18
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	18
SlyD Accelerates trans-to-cis Prolyl Isomerization in a Mechanosignaling Protein under Load	18
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis	18
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	18
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	18
Computational Reconstruction and Analysis of Structural Models of Avian Cryptochrome 4	18
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	18
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	18
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	18
Effects of Gold Nanoparticles on the Stepping Trajectories of Kinesin	18
Statistical Mechanic and Phenomenological Approaches to Isomeric Effects in Thermodiffusion	18
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	18
Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks	18
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	18
Redefining the Molecular Interplay between Dimethyl Sulfoxide, Lipid Bilayers, and Dehydration	18
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	18
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	18
Long Wavelength Thermal Density Fluctuations in Molecular and Polymer Glass-Forming Liquids: Experimental and Theoretical Analysis under Isobaric Conditions	18
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	18