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 2021-06-01 to 2025-06-01.)

Article	Citations
Issue Editorial Masthead	132
Issue Editorial Masthead	121
Issue Editorial Masthead	103
Issue Publication Information	90
Issue Publication Information	76
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	72
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	63
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	61
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	60
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	60
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	58
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	55
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	55
Issue Publication Information	54
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates	51
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	51
Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts	51
Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	49
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	48
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	47
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	45
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	44
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures	44
Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin	43
Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations	43

Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	43
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	41
Subset of Fluorophores Is Responsible for Radiation Brightening in Viromimetic Particles	41
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	41
Molecular Dynamics of Hemoglobin Reveals Structural Alterations and Explains the Interactions Driving Sickle Cell Fibrillation	41
Impact of Inert Crowders on Host–Guest Recognition Process	41
Comparison between Ab Initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization	41
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	40
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	38
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	38
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	37
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	37
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	37
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	37
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	37
Inversion of Supramolecular Chirality by In Situ Hydrolyzation of Achiral Diethylene Glycol Motifs	36
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	36
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	36
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	36
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	36
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	36
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	35
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	35
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	35
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	35
Issue Publication Information	34
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	34
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	34
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	34
Issue Publication Information	33
Bond Bundle Analysis of Ketosteroid Isomerase	33
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	33
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	33
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	33
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	33
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	32
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	32
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	32
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	32
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	31
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	31
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	31
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	31
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	31
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	31
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	30
Evaluating the Conformations and Dynamics of Peptoid Macrocycles	30
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	30
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	29
Experimental and Computational Exploration of the NaF–ThF₄ Fuel System: Structure and Thermochemistry	29

Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	29
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	29
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	29
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	28
Entropic Origin of Ionic Interactions in Polar Solvents	28
Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy	27
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	27
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	27
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	27
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	27
Achieving Symmetry-Breaking Charge Separation in Perylenediimide Trimers: The Effect of Bridge Resonance	27
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	27
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	27
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	27
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	27
Tribute to José N. Onuchic	26
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	26
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	26
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	26
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	26
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	26
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	26
Chromophore Orientation-Dependent Photophysical Properties of Pyrene–Naphthalimide Compact Electron Donor–Acceptor Dyads: Electron Transfer and Intersystem Crossing	26
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	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
Effect of Protonation on Optical and Electrochemical Properties of Thiophene–Phenylene-Based Schiff Bases with Alkoxy Side Groups	25
Morphology of Nanometric Overlayers Made of Porphyrin-Type Molecules Physisorbed on Cellulose Iβ Crystals and Nanocrystals	25
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	25
Role of Alkali Cations in DNA–Thioflavin T Interaction	25
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	25
Stochastic Kinetic Treatment of Protein Aggregation and the Effects of Macromolecular Crowding	25
Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	25
Coarse-Grained Simulations Suggest Potential Competing Roles of Phosphoinositides and Amphipathic Helix Structures in Membrane Curvature Sensing of the AP180 N-Terminal Homology Domain	25
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	25
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	25
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	25
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	25
Photophysical Properties of Noncanonical Amino Acid 7-Fluorotryptophan Sharply Different from Those of Canonical Derivative Tryptophan: Spectroscopic and Quantum Chemical Calculations	25
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	24
Hydration Structure of Na⁺ and K⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	24
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	24
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	24
Multifractality in Surface Potential for Cancer Diagnosis	24
OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	24
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	24
Stationary and Time-Dependent Carbon Monoxide Stretching Mode Features in Carboxy Myoglobin: A Theoretical–Computational Reappraisal	23
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules	23
Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	23
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	23
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	23
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	23
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	23
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	22
Cholesterol in Synaptic Vesicle Membranes Regulates the Vesicle-Binding, Function, and Aggregation of α-Synuclein	22
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations	22
Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability	22
Issue Editorial Masthead	22
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	22
Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug	22
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	22
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	22
A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	22
Issue Publication Information	22
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field	22
Issue Editorial Masthead	22
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	22
Molecular Dynamics Simulations of the Vapor–Liquid Equilibria in CO₂/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures	22
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	22
Mechanistic Pathway of Lipid Phase-Dependent Lipid Corona Formation on Phenylalanine-Functionalized Gold Nanoparticles: A Combined Experimental and Molecular Dynamics Simulation Study	22
Issue Editorial Masthead	22
Issue Editorial Masthead	22
Issue Publication Information	22
Tracking Ultrafast Fluorescence Switch-On and Color-Tuned Dynamics in Acceptor–Donor–Acceptor Chromophore	21
Issue Publication Information	21
Issue Editorial Masthead	21
Protein Dynamics and Substrate Protonation States Mediate the Catalytic Action of trans-4-Hydroxy-l-Proline Dehydratase	21
Understanding the Water-in-Salt to Salt-in-Water Characteristics across the Zinc Chloride : Water Phase Diagram	21
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	21
Mobility of Bacterial Protein Hfq on dsDNA: Role of C-Terminus-Mediated Transient Binding	21
Understanding the Influence of Gd Deposition on the MPI and MRI Performance of Fe₃O₄ Nanoparticles for Multimodal Imaging Applications	21

Issue Publication Information	21
Issue Editorial Masthead	21
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	21
Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways	21
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization	21
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450_OleT	21
Protic Ionic Liquids Can Be Both Free Proton Conductors and Benign Superacids	21
Issue Publication Information	21
Issue Editorial Masthead	21
Issue Publication Information	21
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks	21
Conformational Analysis of Fluoro-, Chloro-, and Proteo-Alkene Gly–Pro and Pro–Pro Isosteres to Mimic Collagen	21
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	21
Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction	21
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	20
Dependence of Vibrational Energy Transfer on Distance in a Four-Helix Bundle Protein: Equidistant Increments with the Periodicity of α Helices	20
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	20
Equation of State of Charged Rod Dispersions	20
Liquid–Liquid Phase Separation of Short Histidine- and Tyrosine-Rich Peptides: Sequence Specificity and Molecular Topology	20
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	20
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	20
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	20
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	20
Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope	20
Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	20
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	20
Mechanistic Insight on BioIL-Induced Structural Alterations in DMPC Lipid Bilayer	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
O-Methylation in Carbohydrates: An NMR and MD Simulation Study with Application to Methylcellulose	20
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	20
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	20
Potential Distribution across Model Membranes	20
Prolonged Association between Water Molecules under Hydrophobic Nanoconfinement	20
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	20
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	20
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	20
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	20
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	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
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
Multiscale Water Dynamics on Protein Surfaces: Protein-Specific Response to Surface Ions	19
Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach	19
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	19
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	19
Pushing Camera-Based Single-Molecule Kinetic Measurements to the Frame Acquisition Limit with Stroboscopic smFRET	19
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	19
SlyD Accelerates trans-to-cis Prolyl Isomerization in a Mechanosignaling Protein under Load	19
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	19
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	19
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	19
Different pK_a Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly	19
Redefining the Molecular Interplay between Dimethyl Sulfoxide, Lipid Bilayers, and Dehydration	19
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer	19
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	19
Effects of Gold Nanoparticles on the Stepping Trajectories of Kinesin	19
New State-Diagram of Aqueous Solutions Unveiling Ionic Hydration, Antiplasticization, and Structural Heterogeneities in LiTFSI–H₂O	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
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	18
Phase Diagram of Aqueous Solutions of LiCl: a Study of Concentration Effects on the Anomalies of Water	18
Kineto-Mechanistic Investigation of Effect of Macromolecular Crowding on the Breathing of DNA Bubble	18
A Review of 2024 at The Journal of Physical Chemistry	18
Backmapping with Mapping and Isomeric Information	18
Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale	18
How Does an Anti-Cancer Peptide Passively Permeate the Plasma Membrane of a Cancer Cell and Not a Normal Cell?	18
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	18
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	18
Long Wavelength Thermal Density Fluctuations in Molecular and Polymer Glass-Forming Liquids: Experimental and Theoretical Analysis under Isobaric Conditions	18
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	18
Diffusion Behaviors of CaCl₂–NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation	18
Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy	18
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	18
RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	18
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	18
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	18
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	18
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	18
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	18
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	18
Temperature Modulation of the DBDp53 Structure as Monitored by Static and Time-Resolved Fluorescence Combined with Molecular Dynamics Simulations	18
Revising Manuscripts: Trying to Make Everyone Happy	18
Hydration and Charge-Transfer Effects of Alkaline Earth Metal Ions Binding to a Carboxylate Anion, Phosphate Anion, and Guanine Nucleobase	18
Expanded Functionality and Portability for the Colvars Library	18
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	18
Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	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
Machine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures	18
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	18
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	18
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	18
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	18
Competing Roles of Ca²⁺ and Nonmuscle Myosin IIA on the Dynamics of the Metastasis-Associated Protein S100A4	18
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis	18
Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	18