Journal of Physical Chemistry B

Article	Citations
Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations	147
Microstructure of Deep Eutectic Solvents: Current Understanding and Challenges	97
A Data-Driven Hydrophobicity Scale for Predicting Liquid–Liquid Phase Separation of Proteins	90
Polymers with Dynamic Bonds: Adaptive Functional Materials for a Sustainable Future	89
Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?	79
Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations	73
AlphaFold, Artificial Intelligence (AI), and Allostery	71
Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with Antibodies	68
Dynamic Network Modeling of Allosteric Interactions and Communication Pathways in the SARS-CoV-2 Spike Trimer Mutants: Differential Modulation of Conformational Landscapes and Signal Transmission via	68
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies	65
Introducing Memory in Coarse-Grained Molecular Simulations	64
Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties	62
Effect of Buffer on Protein Stability in Aqueous Solutions: A Simple Protein Aggregation Model	59
Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility	58
Accelerating COVID-19 Research Using Molecular Dynamics Simulation	57
Effect of Water on a Hydrophobic Deep Eutectic Solvent	56
Protein Phase Separation Arising from Intrinsic Disorder: First-Principles to Bespoke Applications	56
Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape	55
Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids	52
UMAP as a Dimensionality Reduction Tool for Molecular Dynamics Simulations of Biomacromolecules: A Comparison Study	50
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory	49
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials	48
Biophysics of Phase Separation of Disordered Proteins Is Governed by Balance between Short- And Long-Range Interactions	48
Temperature-Responsive Peptide–Nucleotide Coacervates	45
Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models	45

Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations	44
Vibrationally Assisted Direct Intersystem Crossing between the Same Charge-Transfer States for Thermally Activated Delayed Fluorescence: Analysis by Marcus–Hush Theory Including Reorganization Energy	42
Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction	40
Computational Design of 25-mer Peptide Binders of SARS-CoV-2	40
Critical Interactions Between the SARS-CoV-2 Spike Glycoprotein and the Human ACE2 Receptor	40
Solvation Dynamics of Wet Ethaline: Water is the Magic Component	40
Advances in the Structural Design of Polyelectrolyte Complex Micelles	40
Mid-Infrared Photothermal Microscopy: Principle, Instrumentation, and Applications	39
Coarse-Graining Organic Semiconductors: The Path to Multiscale Design	39
Structure–Function Properties in Disordered Condensates	38
Shape-Changing Bottlebrush Polymers	38
Impedance Spectroscopy Dynamics of Biological Neural Elements: From Memristors to Neurons and Synapses	37
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	37
Binding of SARS-CoV-2 Fusion Peptide to Host Endosome and Plasma Membrane	37
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures	37
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations	37
Revealing the Inhibition Mechanism of RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 by Remdesivir and Nucleotide Analogues: A Molecular Dynamics Simulation Study	37
RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	36
Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms	36
Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions	36
A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids	35
Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels	35
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations	35
Theoretical Insight on the Biosensing Applications of 2D Materials	35
Toward Understanding Bacterial Ice Nucleation	35
Pressure and Temperature Phase Diagram for Liquid–Liquid Phase Separation of the RNA-Binding Protein Fused in Sarcoma	35
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field	35
Electrodeposition of ZnNi Alloys from Choline Chloride/Ethylene Glycol Deep Eutectic Solvent and Pure Ethylene Glycol for Corrosion Protection	34
Modern Kinetics and Mechanism of Protein Folding: A Retrospective	34
Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF4/Sulfone Solutions	34
Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles	33
Materials Approaches for Improving Electrochemical Sensor Performance	33
Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics	33
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations	33
Molecular Understanding of Homogeneous Nucleation of CO2 Hydrates Using Transition Path Sampling	33
Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes	33
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures	32
Neuropeptides: Roles and Activities as Metal Chelators in Neurodegenerative Diseases	32
Excited-State Lifetimes of DNA-Templated Cyanine Dimer, Trimer, and Tetramer Aggregates: The Role of Exciton Delocalization, Dye Separation, and DNA Heterogeneity	32
How Pure and Hydrated Reline Deep Eutectic Solvents Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations	31
Characterization of the Binding Properties of Sorafenib to c-MYC G-Quadruplexes: Evidence for Screening Potential Ligands	31
Exploring the Allosteric Territory of Protein Function	31
Single-Molecule Localization Microscopy of 3D Orientation and Anisotropic Wobble Using a Polarized Vortex Point Spread Function	31
Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations	31
Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers	31
Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing	30
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates	30
Nanomolar Pulse Dipolar EPR Spectroscopy in Proteins: CuII–CuII and Nitroxide–Nitroxide Cases	30
Structural and Dynamical Differences in the Spike Protein RBD in the SARS-CoV-2 Variants B.1.1.7 and B.1.351	30
Effect of Osmolytes on Water Mobility Correlates with Their Stabilizing Effect on Proteins	30

A Simple Explicit-Solvent Model of Polyampholyte Phase Behaviors and Its Ramifications for Dielectric Effects in Biomolecular Condensates	30
Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation	29
SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics Simulation	29
Fabrication and Electric Field-Driven Active Propulsion of Patchy Microellipsoids	29
Mechanistic Insights into the Co-Aggregation of Aβ and hIAPP: An All-Atom Molecular Dynamic Study	29
Transformation of Lipid Vesicles into Micelles by Adding Nonionic Surfactants: Elucidating the Structural Pathway and the Intermediate Structures	28
Ozark Graphene Nanopore for Efficient Water Desalination	28
Exploring Post-activation Conformational Changes in Pigeon Cryptochrome 4	28
Structural Forces in Ionic Liquids: The Role of Ionic Size Asymmetry	28
Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody	28
Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water	27
Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations	27
Nonsymmetrical Dynamics of the HBV Capsid Assembly and Disassembly Evidenced by Their Transient Species	27
Intramolecular Triplet–Triplet Annihilation Photon Upconversion in Diffusionally Restricted Anthracene Polymer	27
The Photoactive Excited State of the B12-Based Photoreceptor CarH	27
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins	27
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds	27
Complex Roles of PsbS and Xanthophylls in the Regulation of Nonphotochemical Quenching in Arabidopsis thaliana under Fluctuating Light	27
Does Twisted π-Conjugation Framework Always Induce Efficient Intersystem Crossing? A Case Study with Benzo[b]- and [a]Phenanthrene-Fused BODIPY Derivatives and Identification of a Dark S	27
Effect of TMAO on the Structure and Phase Transition of Lipid Membranes: Potential Role of TMAO in Stabilizing Cell Membranes under Osmotic Stress	27
Directed Evolution of a Bright Variant of mCherry: Suppression of Nonradiative Decay by Fluorescence Lifetime Selections	26
Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields	26
Electrostatic Features for the Receptor Binding Domain of SARS-COV-2 Wildtype and Its Variants. Compass to the Severity of the Future Variants with the Charge-Rule	26
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP	26
Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity	26
Presence of a SARS-CoV-2 Protein Enhances Amyloid Formation of Serum Amyloid A	26
Symmetric and Asymmetric Push–Pull Conjugates: Significance of Pull Group Strength on Charge Transfer and Separation	26
Analytical Formulation and Field-Theoretic Simulation of Sequence-Specific Phase Separation of Protein-Like Heteropolymers with Short- and Long-Spatial-Range Interactions	26
Ambient Room Temperature Phosphorescence and Thermally Activated Delayed Fluorescence from a Core-Substituted Pyromellitic Diimide Derivative	26
An Active Site Inhibitor Induces Conformational Penalties for ACE2 Recognition by the Spike Protein of SARS-CoV-2	26
Liquid–Liquid Phase Separation of Short Histidine- and Tyrosine-Rich Peptides: Sequence Specificity and Molecular Topology	26
Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations	25
Characterization of Acetonitrile Isotopologues as Vibrational Probes of Electrolytes	25
Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes	25
Transfer Matrix Model of pH Effects in Polymeric Complex Coacervation	25
Tuning Contact Angles of Aqueous Droplets on Hydrophilic and Hydrophobic Surfaces by Surfactants	25
Mechanism of Gold–Silver Alloy Nanoparticle Formation by Laser Coreduction of Gold and Silver Ions in Solution	25
Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison	25
Interfacial Dynamics in Lipid Membranes: The Effects of Headgroup Structures	25
Mechanistic Insights on ATP’s Role as a Hydrotrope	25
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations	25
Effects of Surfactant Charge and Molecular Structure on Wettability Alteration of Calcite: Insights from Molecular Dynamics Simulations	25
Ion Size Dependences of the Salting-Out Effect: Reversed Order of Sodium and Lithium Ions	25
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers	25
Salt-Induced Transitions in the Conformational Ensembles of Intrinsically Disordered Proteins	24
Cleavage-Resistant Protein Labeling With Hydrophilic Trityl Enables Distance MeasurementsIn-Cell	24
Torsion-Induced Nonradiative Relaxation of the Singlet Excited State of meso-Thienyl Bodipy and Charge Separation, Charge Recombination-Induced Intersystem Crossing in Its Compact Electron Dono	24
Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions	24
Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity	24
A Road Map to Various Pathways for Calculating the Memory Kernel of the Generalized Quantum Master Equation	24
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields	24
Correlation between C═O Stretching Vibrational Frequency and pKa Shift of Carboxylic Acids	24
Machine Learning Aided Design of Polymer with Targeted Band Gap Based on DFT Computation	24
Combined Computational and Experimental Investigation on the Nature of Hydrated Iodoplumbate Complexes: Insights into the Dual Role of Water in Perovskite Precursor Solutions	24
Engineering an Allosteric Control of Protein Function	24
Cassie–Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes	24
Machine Learning for Melting Temperature Predictions and Design in Polyhydroxyalkanoate-Based Biopolymers	24
Computational Studies of Lipid Droplets	24
Disentangling Sum-Frequency Generation Spectra of the Water Bending Mode at Charged Aqueous Interfaces	23
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1	23
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration	23
Connecting Longitudinal and Transverse Relaxation Rates in Live-Cell NMR	23
Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions	23
Structure-Dependent Electron Transfer Rates for Dihydrophenazine, Phenoxazine, and Phenothiazine Photoredox Catalysts Employed in Atom Transfer Radical Polymerization	23
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions	23
Rapid-Scan Time-Resolved ATR-FTIR Study on the Photoassembly of the Water-Oxidizing Mn4CaO5 Cluster in Photosystem II	23
Exploring the Catalytic Reaction of Cysteine Proteases	23
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly	23
Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields	23
Laurdan and Di-4-ANEPPDHQ Influence the Properties of Lipid Membranes: A Classical Molecular Dynamics and Fluorescence Study	23
Magnesium Contact Ions Stabilize the Tertiary Structure of Transfer RNA: Electrostatics Mapped by Two-Dimensional Infrared Spectra and Theoretical Simulations	23
Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks	23
Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation	23
Molecular Structure of the Surface-Immobilized Super Uranyl Binding Protein	23
Blend Miscibility of Poly(ethylene terephthalate) and Aromatic Polyesters from Salicylic Acid	23
Base-Pairing and Base-Stacking Contributions to Double-Stranded DNA Formation	23
Flavoprotein Photochemistry: Fundamental Processes and Photocatalytic Perspectives	23
Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches	22
Deep Eutectic Solvents: A New Class of Versatile Liquids	22
A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions	22

Self-Association in EO–BO–EO Triblock Copolymers as a Nanocarrier Template for Sustainable Release of Anticancer Drugs	22
Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt	22
Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation	22
Three Reasons Why Aspartic Acid and Glutamic Acid Sequences Have a Surprisingly Different Influence on Mineralization	22
Role of Water Molecules and Helix Structure Stabilization in the Laser-Induced Disruption of Amyloid Fibrils Observed by Nonequilibrium Molecular Dynamics Simulations	22
Critical Micelle Concentrations in Surfactant Mixtures and Blends by Simulation	22
Peptide Self-Assembled Nanocarriers for Cancer Drug Delivery	22
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations	21
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials	21
Direct Tracking Excited-State Intramolecular Charge Redistribution of Acceptor–Donor–Acceptor Molecule by Means of Femtosecond Stimulated Raman Spectroscopy	21
Stressed Lipid Droplets: How Neutral Lipids Relieve Surface Tension and Membrane Expansion Drives Protein Association	21
Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR	21
Mobile Protons Limit the Stability of Salt Bridges in the Gas Phase: Implications for the Structures of Electrosprayed Protein Ions	21
Two-Photon Excited Fluorescence Dynamics in NADH in Water–Methanol Solutions: The Role of Conformation States	21
Distinguishing Weak and Strong Hydrogen Bonds in Liquid Water—A Potential of Mean Force-Based Approach	21
Insights into the Protein Functions and Absorption Wavelengths of Microbial Rhodopsins	21
Role of Strong Localized vs Weak Distributed Interactions in Disordered Protein Phase Separation	21
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses	21
Revisiting the Effect of the Air–Water Interface of Ultrasonically Atomized Water Microdroplets on H2O2 Formation	21
Submillisecond Conformational Transitions of Short Single-Stranded DNA Lattices by Photon Correlation Single-Molecule Förster Resonance Energy Transfer	21
Small-Angle X-ray Scattering Signatures of Conformational Heterogeneity and Homogeneity of Disordered Protein Ensembles	21
Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning	21
Phase Separation and Correlated Motions in Motorized Genome	21
Single Ice Crystal Growth with Controlled Orientation during Directional Freezing	21
Carbonyl Stretch as a Franck–Condon Active Mode and Driving Force for Excited-State Decay of 8-Methoxy-4-methyl-2H-benzo[g]chromen-2-one from nπ* State	21
Shedding Light on the Free Radical Nature of Sulfonated Melanins	20
Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water	20
Proton and Water Transfer Pathways in the S2 → S3 Transition of the Water-Oxidizing Complex in Photosystem II: Time-Resolved Infrared Analysis of the Effects of D1-N298A Mutation	20
Barrier Crossing Dynamics from Single-Molecule Measurements	20
Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids	20
Deeper Insights into the Bohart–Adams Model in a Fixed-Bed Column	20
Relationship between Gel Mesh and Particle Size in Determining Nanoparticle Diffusion in Hydrogel Nanocomposites	20
Key Factors Governing Initial Stages of Lipid Droplet Formation	20
Interfacial, Electroviscous, and Nonlinear Dielectric Effects on Electrokinetics at Highly Charged Surfaces	20
OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining	20
Blind Resolution of Lifetime Components in Individual Pixels of Fluorescence Lifetime Images Using the Phasor Approach	20
Quantification of Ylide Formation in Phosphonium-Based Ionic Liquids Reacted with CO2	20
Insights into Structure and Aggregation Behavior of Elastin-like Polypeptide Coacervates: All-Atom Molecular Dynamics Simulations	20
Liquid–Liquid Phase Separation of Peptide/Oligonucleotide Complexes in Crowded Macromolecular Media	20
GPU-Accelerated Flexible Molecular Docking	20
Protein Dynamics and Enzymatic Catalysis	20
Chromophore Orientation-Dependent Photophysical Properties of Pyrene–Naphthalimide Compact Electron Donor–Acceptor Dyads: Electron Transfer and Intersystem Crossing	20
Advances in the Spectroscopic and Structural Characterization of Core Light-Harvesting Complexes from Purple Phototrophic Bacteria	20
Dielectric Properties of Water in Charged Nanopores	20
Spin–Orbit Charge-Transfer Intersystem Crossing of Compact Naphthalenediimide-Carbazole Electron-Donor–Acceptor Triads	19
Nuclear Spin Relaxation in Viscous Liquids: Relaxation Stretching of Single-Particle Probes	19
Charge Density Gradient Propelled Ultrafast Sweeping Removal of Dropwise Condensates	19
Heterogeneous Orientational Relaxations and Translation–Rotation Decoupling in (Choline Chloride + Urea) Deep Eutectic Solvents: Investigation through Molecular Dynamics Simulations and Dielectric Rel	19
Coordination of the Co2+ and Ni2+ Ions in Tf2N– Based Ionic Liquids: A Combined X-ray Absorption and Molecular Dynamics Study	19
Quantifying Species Populations in Multivalent Borohydride Electrolytes	19
Molecular Insights into Pore Formation Mechanism, Membrane Perturbation, and Water Permeation by the Antimicrobial Peptide Pleurocidin: A Combined All-Atom and Coarse-Grained Molecular Dynamics Simula	19
Exciton Delocalization and Scaffold Stability in Bridged Nucleotide-Substituted, DNA Duplex-Templated Cyanine Aggregates	19
Franck–Condon and Herzberg–Teller Signatures in Molecular Absorption and Emission Spectra	19
Stiffening Effect of the [Bmim][Cl] Ionic Liquid on the Bending Dynamics of DMPC Lipid Vesicles	19
Dynamic Duo: Vibrational Sum Frequency Scattering Investigation of pH-Switchable Carboxylic Acid/Carboxylate Surfactants on Nanodroplet Surfaces	19
Molecular Mechanisms of Oncogenesis through the Lens of Nucleosomes and Histones	19
Nature of Asymmetric Electron Transfer in the Symmetric Pathways of Photosystem I	19
Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex	19
Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes	19
Triphenylamine/4,4′-Dimethoxytriphenylamine-Functionalized Thieno[3,2-b]thiophene Fluorophores with a High Quantum Efficiency: Synthesis and Photophysical Properties	19
Quantitative Evidence of Mobile Ion Hopping in Polymerized Ionic Liquids	19
Human Cancer Cell Membrane-Cloaked Fe3O4 Nanocubes for Homologous Targeting Improvement	19
Systematic Differences between Current Molecular Dynamics Force Fields To Represent Local Properties of Intrinsically Disordered Proteins	19
Ultrafast Nonlinear Optical and Structure–Property Relationship Studies of Pyridine-Based Anthracene Chalcones Using Z-Scan, Degenerate Four-Wave Mixing, and Computational Approaches	19
Key Differences of the Hydrate Shell Structures of ATP and Mg·ATP Revealed by Terahertz Time-Domain Spectroscopy and Dynamic Light Scattering	19
Blue-Emitting 2-(2′-Hydroxyphenyl)benzazole Fluorophores by Modulation of Excited-State Intramolecular Proton Transfer: Spectroscopic Studies and Theoretical Calculations	19
Self-growing Hydrogel Particles with Applications for Reservoir Control: Growth Behaviors and Influencing Factors	19
Computer Simulation to Rationalize “Rational” Engineering of Glycoside Hydrolases and Glycosyltransferases	18
Molecular Origin of the Prepeak in the Structure Factor of Alcohols	18
Dynamic Light Scattering Study of a Laser-Induced Phase-Separated Droplet of Aqueous Glycine	18
Spreading Time of Impacting Nanodroplets	18
Examining the Ensembles of Amyloid-β Monomer Variants and Their Propensities to Form Fibers Using an Energy Landscape Visualization Method	18
Biomolecular Condensates Regulate Enzymatic Activity under a Crowded Milieu: Synchronization of Liquid–Liquid Phase Separation and Enzymatic Transformation	18
QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA	18
Breakdown of the Stokes–Einstein Relation in Supercooled Water/Methanol Binary Mixtures: Explanation Using the Translational Jump-Diffusion Approach	18
Structure–Property–Activity Relationships in Carbon Dots	18
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	18
Dynamic Cooperativity of Ligand–Residue Interactions Evaluated with the Fragment Molecular Orbital Method	18
Effect of RNA on Morphology and Dynamics of Membraneless Organelles	18
Peptide Permeation across a Phosphocholine Membrane: An Atomically Detailed Mechanism Determined through Simulations and Supported by Experimentation	18
Accounting for Ion Pairing Effects on Sulfate Salt Sorption in Cation Exchange Membranes	18
Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants	18
Nanoscale Infrared Spectroscopy Identifies Structural Heterogeneity in Individual Amyloid Fibrils and Prefibrillar Aggregates	18
Membrane-MEDYAN: Simulating Deformable Vesicles Containing Complex Cytoskeletal Networks	18
Intersystem Crossing and Triplet-State Property of Anthryl- and Carbazole-[1,12]fused Perylenebisimide Derivatives with a Twisted π-Conjugation Framework	18
Membrane Remodeling and Stimulation of Aggregation Following α-Synuclein Adsorption to Phosphotidylserine Vesicles	18
Molecular Properties and Chemical Transformations Near Interfaces	18
Modeling Noncanonical RNA Base Pairs by a Coarse-Grained IsRNA2 Model	18
RNA Captures More Cations than DNA: Insights from Molecular Dynamics Simulations	18
Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide	18
Organoselenium Compounds as Acetylcholinesterase Inhibitors: Evidence and Mechanism of Mixed Inhibition	17
All-Atom Simulations of Human ACE2-Spike Protein RBD Complexes for SARS-CoV-2 and Some of its Variants: Nature of Interactions and Free Energy Diagrams for Dissociation of the Protein Complexes	17
Properties of Hydrogen-Bonded Networks in Ethanol–Water Liquid Mixtures as a Function of Temperature: Diffraction Experiments and Computer Simulations	17
Theoretical Investigation of the Inhibitory Mechanism of Norepinephrine on hIAPP Amyloid Aggregation and the Destabilization of Protofibrils	17
Pressure and Temperature Dependence of Local Structure and Dynamics in an Ionic Liquid	17