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 2021-09-01 to 2025-09-01.)

Article	Citations
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	175
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	120
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	98
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	92
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	76
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	67
A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	67
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	64
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	63
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	61
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	59
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures	57
Impact of Inert Crowders on Host–Guest Recognition Process	54
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	52
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	49
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	48
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	47
Inversion of Supramolecular Chirality by In Situ Hydrolyzation of Achiral Diethylene Glycol Motifs	47
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	47
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	47
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	45
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	45
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	44
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	42
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	42

OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	41
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	41
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	41
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	41
Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy	41
Multifractality in Surface Potential for Cancer Diagnosis	41
Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability	40
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	40
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	39
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	39
Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin	39
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	38
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	38
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	38
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	37
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	37
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	37
Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	36
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	36
Evaluating the Conformations and Dynamics of Peptoid Macrocycles	36
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	35
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	35
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	34
Stationary and Time-Dependent Carbon Monoxide Stretching Mode Features in Carboxy Myoglobin: A Theoretical–Computational Reappraisal	34
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	33
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	33
Cholesterol in Synaptic Vesicle Membranes Regulates the Vesicle-Binding, Function, and Aggregation of α-Synuclein	33
Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug	33
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	33
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	32
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	32
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	32
Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts	32
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	31
Coarse-Grained Simulations Suggest Potential Competing Roles of Phosphoinositides and Amphipathic Helix Structures in Membrane Curvature Sensing of the AP180 N-Terminal Homology Domain	31
Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced Sampling	30
Issue Editorial Masthead	30
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	30
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	30
Issue Publication Information	30
Coarse-Grained Insights into Insulin Aspart Adsorption on Plasticized Poly(vinyl chloride) (PVC) Surfaces	30
Issue Editorial Masthead	30
Issue Publication Information	29
Issue Publication Information	29
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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	28
Validation of the “Stoichiometric Hydration Ice-Bridge Model” Provides Method To Predict Protein Folding Energetics	28
The Role of Electron Donating Ability of Pendant Groups in the Photophysics of Donor–Acceptor–Donor Diaminoterephthalate Derivatives	28
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	28

Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	27
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	27
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	27
Tribute to José N. Onuchic	27
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	27
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	27
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	26
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	26
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	26
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	26
Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	26
Entropic Origin of Ionic Interactions in Polar Solvents	26
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	26
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	26
Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	26
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)	26
Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	25
Subset of Fluorophores Is Responsible for Radiation Brightening in Viromimetic Particles	25
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	25
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	25
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	25
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	25
Bond Bundle Analysis of Ketosteroid Isomerase	24
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	24
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	24
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	24
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	24
Morphology of Nanometric Overlayers Made of Porphyrin-Type Molecules Physisorbed on Cellulose Iβ Crystals and Nanocrystals	24
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	24
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	24
Issue Publication Information	24
Role of Alkali Cations in DNA–Thioflavin T Interaction	24
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	24
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules	24
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates	23
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	23
Optical Properties and Excited-State Dynamics of Safranin O Monomers and Dimers in Aqueous Solution	23
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	23
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	23
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	23
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	23
Achieving Symmetry-Breaking Charge Separation in Perylenediimide Trimers: The Effect of Bridge Resonance	23
Conformational Flexibility of Solvent Molecules Enables Li-Ion Hopping in Highly Concentrated Electrolytes	23
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	23
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	22
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	22
Microscopic Insights into Hydrate Cage Decomposition and CO₂ Release of CO₂⁺ TBAB Double Hydrate in Cold Energy Discharge	22
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	22
Mechanistic Pathway of Lipid Phase-Dependent Lipid Corona Formation on Phenylalanine-Functionalized Gold Nanoparticles: A Combined Experimental and Molecular Dynamics Simulation Study	22
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	22
Comparison between Ab Initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization	22
Hydration Structure of Na⁺ and K⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	22
Improvement of Diffusion Coefficient Prediction by Active Learning	22
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	22
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	22
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	22
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	22
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	22
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	22
Differential Capacitance Spectroscopy for Real-Time Monitoring of RNA Amplification	21
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	21
Fluorescence Modulation by Ultrafast Chromophore Twisting Events: Developing a Powerful Toolset for Fluorescent-Protein-Based Imaging	21
Line Shape Analysis of ¹⁹F NMR-Monitored Chemical Denaturation of a Fold-Switching Protein RfaH Reveals Its Slow Folding Dynamics	21
Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(ε-caprolactone)	21
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	21
Conformational Analysis of Fluoro-, Chloro-, and Proteo-Alkene Gly–Pro and Pro–Pro Isosteres to Mimic Collagen	21
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	21
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	21
Interaction of Zwitterionic Osmolyte Trimethylamine N-oxide (TMAO) with Molecular Hydrophobes: An Interplay of Hydrophobic and Electrostatic Interactions	21
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis	21
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	21
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	21
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks	21
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	21
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	21
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	21
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	21
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	21
Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways	21
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	20

Molecular Paradigms for Biological Mechanosensing	20
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	20
Dependence of Vibrational Energy Transfer on Distance in a Four-Helix Bundle Protein: Equidistant Increments with the Periodicity of α Helices	20
RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	20
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	20
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	20
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	20
Long Wavelength Thermal Density Fluctuations in Molecular and Polymer Glass-Forming Liquids: Experimental and Theoretical Analysis under Isobaric Conditions	20
Issue Editorial Masthead	20
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	20
Kineto-Mechanistic Investigation of Effect of Macromolecular Crowding on the Breathing of DNA Bubble	20
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	20
Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance	20
Machine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures	20
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	20
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides	20
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	20
Synthesis, Characteristics, and Thermodynamic Properties of the Ionic Liquid [Na][TOTO] and Its Binary Mixtures with Different Solvents	20
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	20
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	20
Redefining the Molecular Interplay between Dimethyl Sulfoxide, Lipid Bilayers, and Dehydration	19
Different pK_a Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly	19
Statistical Mechanic and Phenomenological Approaches to Isomeric Effects in Thermodiffusion	19
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	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
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	19
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	19
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	19
Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents	19
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	19
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field	19
Effects of Gold Nanoparticles on the Stepping Trajectories of Kinesin	19
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer	19
Potential Distribution across Model Membranes	19
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	19
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	19
How Does an Anti-Cancer Peptide Passively Permeate the Plasma Membrane of a Cancer Cell and Not a Normal Cell?	19
Advancing Chemical Separations: Unraveling the Structure and Dynamics of Phase Splitting in Liquid–Liquid Extraction	19
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	19
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	19
Demystifying Preferential Solvation Phenomena	19
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	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
A Review of 2024 at The Journal of Physical Chemistry	19
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	19
Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale	19
Pouring SIRAH on NAMD	19
Analysis of the Effects of Ionic Liquid Properties on Electrospray Thruster Performance	18
Structure–Stability Relationship in Aqueous Colloids of Latex Particles and Gemini Surfactants	18
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	18
Diffusion Behaviors of CaCl₂–NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation	18
Backmapping with Mapping and Isomeric Information	18
Study on the Photophysics of Red-Emitting meso-Substituted α,α′-Dithiophene BODIPYs and Exploration of Their Application Potential	18
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	18
Temperature Modulation of the DBDp53 Structure as Monitored by Static and Time-Resolved Fluorescence Combined with Molecular Dynamics Simulations	18
Tracking Ultrafast Fluorescence Switch-On and Color-Tuned Dynamics in Acceptor–Donor–Acceptor Chromophore	18
Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	18
Minimal Collective Variables for Conformational Transitions in Steered and Temperature-Accelerated MD Simulations: A T4 Lysozyme Case Study	18
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	18
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	18
Molecular Insights into the Bio-oligomer Complexation with siRNA toward Therapeutic Applications	18
Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism	18
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	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
Mobility of Bacterial Protein Hfq on dsDNA: Role of C-Terminus-Mediated Transient Binding	18
Equation of State of Charged Rod Dispersions	18
Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers	18
Mechanistic Insight on BioIL-Induced Structural Alterations in DMPC Lipid Bilayer	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
Deciphering the Third Phase Structure in Uranium Extraction with Aliphatic Amines Using Combined Small-Angle X-ray and Neutron Scattering	18
Microscopic Insights into the Solvation of Stapled Peptides–A Case Study of p53-MDM2	18
Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach	18
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway	18
Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	18
New State-Diagram of Aqueous Solutions Unveiling Ionic Hydration, Antiplasticization, and Structural Heterogeneities in LiTFSI–H₂O	18
Transition and Regulation of MicroRNA Let-7a Conformation at the Membrane Interface by Different Ionic Solutions	17
Understanding the Water-in-Salt to Salt-in-Water Characteristics across the Zinc Chloride : Water Phase Diagram	17
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization	17
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	17
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments	17
Redox Potentials of Iron–Sulfur Clusters in Type I Photosynthetic Reaction Centers	17
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450_OleT	17
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins	17
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	17
Phase Diagram of Aqueous Solutions of LiCl: a Study of Concentration Effects on the Anomalies of Water	17
Hydration and Charge-Transfer Effects of Alkaline Earth Metal Ions Binding to a Carboxylate Anion, Phosphate Anion, and Guanine Nucleobase	17
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	17
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	17
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	17
Computational Reconstruction and Analysis of Structural Models of Avian Cryptochrome 4	17