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 2021-10-01 to 2025-10-01.)

Article	Citations
The Role of Electron Donating Ability of Pendant Groups in the Photophysics of Donor–Acceptor–Donor Diaminoterephthalate Derivatives	202
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	125
Coarse-Grained Insights into Insulin Aspart Adsorption on Plasticized Poly(vinyl chloride) (PVC) Surfaces	104
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	95
Optical Properties and Excited-State Dynamics of Safranin O Monomers and Dimers in Aqueous Solution	82
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	72
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	70
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	69
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	68
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures	59
Impact of Inert Crowders on Host–Guest Recognition Process	57
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	57
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	52
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	51
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	50
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	50
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	49
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	49
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	49
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	48
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	47
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	46
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	46
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	43
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	42

Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	42
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	42
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	41
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	41
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	41
Role of Alkali Cations in DNA–Thioflavin T Interaction	40
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	40
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	39
Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	39
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	39
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	39
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	39
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	38
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	38
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	38
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	37
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	37
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	37
Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced Sampling	37
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	37
Deciphering the Backbone Noncovalent Interactions that Stabilize Polyproline II Conformation and Reduce cis Proline Abundance in Polyproline Tracts	36
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	36
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	35
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	35
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	35
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	34
Unusual Nonlinearity and Nonexponentiality in Glass-Forming Polymers Governed by Ionic Interactions	34
Hydration Structure of Na⁺ and K⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	33
Entropic Origin of Ionic Interactions in Polar Solvents	33
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	33
Improvement of Diffusion Coefficient Prediction by Active Learning	33
Microscopic Insights into Hydrate Cage Decomposition and CO₂ Release of CO₂⁺ TBAB Double Hydrate in Cold Energy Discharge	33
Differential Capacitance Spectroscopy for Real-Time Monitoring of RNA Amplification	33
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	32
Multifractality in Surface Potential for Cancer Diagnosis	32
Comparison between Ab Initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization	32
Validation of the “Stoichiometric Hydration Ice-Bridge Model” Provides Method To Predict Protein Folding Energetics	31
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	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
Achieving Symmetry-Breaking Charge Separation in Perylenediimide Trimers: The Effect of Bridge Resonance	31
Issue Editorial Masthead	30
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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	29
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A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	28
Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug	28
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Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	28

Issue Editorial Masthead	28
Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	28
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	27
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	27
Molecular Environment Modulates CO₂ Liberation from Carboxy-Biotin	27
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	27
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	27
Inversion of Supramolecular Chirality by In Situ Hydrolyzation of Achiral Diethylene Glycol Motifs	27
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	27
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	27
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	26
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	26
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	26
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	25
Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy	25
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	25
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	25
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	25
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	25
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules	25
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	25
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates	25
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	24
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	24
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	24
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	24
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	24
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	24
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	24
Conformational Flexibility of Solvent Molecules Enables Li-Ion Hopping in Highly Concentrated Electrolytes	24
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	24
Bond Bundle Analysis of Ketosteroid Isomerase	24
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	24
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	24
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	24
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	24
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	24
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	24
Tribute to José N. Onuchic	23
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	23
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	23
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	23
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	23
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)	23
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	23
Evaluating the Conformations and Dynamics of Peptoid Macrocycles	23
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	23
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	23
Morphology of Nanometric Overlayers Made of Porphyrin-Type Molecules Physisorbed on Cellulose Iβ Crystals and Nanocrystals	23
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	23
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	22
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	22
Cocktail of REGN Antibodies Binds More Strongly to SARS-CoV-2 Than Its Components, but the Omicron Variant Reduces Its Neutralizing Ability	22
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Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	22
Mechanistic Pathway of Lipid Phase-Dependent Lipid Corona Formation on Phenylalanine-Functionalized Gold Nanoparticles: A Combined Experimental and Molecular Dynamics Simulation Study	22
Stationary and Time-Dependent Carbon Monoxide Stretching Mode Features in Carboxy Myoglobin: A Theoretical–Computational Reappraisal	22
OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	22
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	22
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	22
Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	22
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	21
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Analysis of the Effects of Ionic Liquid Properties on Electrospray Thruster Performance	21
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Equation of State of Charged Rod Dispersions	21
A Review of 2024 at The Journal of Physical Chemistry	21
Issue Editorial Masthead	21
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Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	21
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450_OleT	21
Minimal Collective Variables for Conformational Transitions in Steered and Temperature-Accelerated MD Simulations: A T4 Lysozyme Case Study	21
Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	21
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Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	21
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Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	21
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	21
Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers	21
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	21
Structure–Stability Relationship in Aqueous Colloids of Latex Particles and Gemini Surfactants	21
Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	21
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New State-Diagram of Aqueous Solutions Unveiling Ionic Hydration, Antiplasticization, and Structural Heterogeneities in LiTFSI–H₂O	21
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Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	20
Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis	20
Dependence of Vibrational Energy Transfer on Distance in a Four-Helix Bundle Protein: Equidistant Increments with the Periodicity of α Helices	20
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	20
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	20
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	20
Mobility of Bacterial Protein Hfq on dsDNA: Role of C-Terminus-Mediated Transient Binding	20
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	20
Synthesis, Characteristics, and Thermodynamic Properties of the Ionic Liquid [Na][TOTO] and Its Binary Mixtures with Different Solvents	20
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	20
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	20
Prolonged Association between Water Molecules under Hydrophobic Nanoconfinement	20
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	20
Potential Distribution across Model Membranes	20
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	20
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	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
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	20
Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope	20
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	20
Conformational Analysis of Fluoro-, Chloro-, and Proteo-Alkene Gly–Pro and Pro–Pro Isosteres to Mimic Collagen	19
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks	19
Fluorescence Modulation by Ultrafast Chromophore Twisting Events: Developing a Powerful Toolset for Fluorescent-Protein-Based Imaging	19
Issue Editorial Masthead	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
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	19
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	19
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	19
Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways	19
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	19
Long Wavelength Thermal Density Fluctuations in Molecular and Polymer Glass-Forming Liquids: Experimental and Theoretical Analysis under Isobaric Conditions	19
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer	19
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	19
¹²⁹Xe Nuclear Magnetic Resonance in Polymeric Membranes: A Computational Study of the Effect of Pore Size and Void Distribution on the Xenon Chemical Shift	19
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	19
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	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
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	19
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	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
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	19
Full-Atomistic Optimized Potentials for Liquid Simulations and Polymer Consistent Force Field Models for Biocompatible Shape-Memory Poly(ε-caprolactone)	18
Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance	18
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	18
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	18
How Does an Anti-Cancer Peptide Passively Permeate the Plasma Membrane of a Cancer Cell and Not a Normal Cell?	18
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins	18
Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents	18
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	18
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway	18
Transition and Regulation of MicroRNA Let-7a Conformation at the Membrane Interface by Different Ionic Solutions	18
Deciphering the Third Phase Structure in Uranium Extraction with Aliphatic Amines Using Combined Small-Angle X-ray and Neutron Scattering	18
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	18
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field	18
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	18
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	18
RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	18
Molecular Paradigms for Biological Mechanosensing	18
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	18
Pouring SIRAH on NAMD	18
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	18
Redefining the Molecular Interplay between Dimethyl Sulfoxide, Lipid Bilayers, and Dehydration	18
Microscopic Insights into the Solvation of Stapled Peptides–A Case Study of p53-MDM2	18
Hydration and Charge-Transfer Effects of Alkaline Earth Metal Ions Binding to a Carboxylate Anion, Phosphate Anion, and Guanine Nucleobase	18
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	18
O-Methylation in Carbohydrates: An NMR and MD Simulation Study with Application to Methylcellulose	18
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	18
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	18
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments	18
Study on the Photophysics of Red-Emitting meso-Substituted α,α′-Dithiophene BODIPYs and Exploration of Their Application Potential	18
Demystifying Preferential Solvation Phenomena	18
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	18
Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy	18
Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations	18
Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism	18
Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale	18
Molecular Insights into the Bio-oligomer Complexation with siRNA toward Therapeutic Applications	18
Backmapping with Mapping and Isomeric Information	18
Computational Reconstruction and Analysis of Structural Models of Avian Cryptochrome 4	18
Revealing Solvation within [l(−)-Menthol : Thymol] Deep Eutectic Solvents via Microfluidity Assessment	17
Understanding Anti-Polyelectrolyte Effect in Polyzwitterions Using Coarse-Grained Molecular Dynamics Simulations	17
Elucidating How Terminal Capping of Tau Hexapeptide PHF6 Modulates the Interactions between PHF6 Fibrils and Membranes	17
Multistep Self-Assembly of the Gold-Binding Peptide AuBP1	17