Journal of Physical Chemistry B

Article	Citations
Developing a Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein Model in a Viral Membrane	226
Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations	132
Emerging Ionic Soft Materials Based on Deep Eutectic Solvents	111
Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?	110
Unraveling Molecular Interactions in Liquid–Liquid Phase Separation of Disordered Proteins by Atomistic Simulations	104
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics	95
Polariton-Mediated Electron Transfer via Cavity Quantum Electrodynamics	92
Microstructure of Deep Eutectic Solvents: Current Understanding and Challenges	91
Structural Basis of the Potential Binding Mechanism of Remdesivir to SARS-CoV-2 RNA-Dependent RNA Polymerase	90
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline	87
Mechanisms of Airborne Infection via Evaporating and Sedimenting Droplets Produced by Speaking	83
A Data-Driven Hydrophobicity Scale for Predicting Liquid–Liquid Phase Separation of Proteins	74
Polymers with Dynamic Bonds: Adaptive Functional Materials for a Sustainable Future	71
Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?	71
Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations	69
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	67
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods	64
Antiviral Peptides as Promising Therapeutics against SARS-CoV-2	64
Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with Antibodies	63
Introducing Memory in Coarse-Grained Molecular Simulations	57
Accelerating COVID-19 Research Using Molecular Dynamics Simulation	55
Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations	55
AlphaFold, Artificial Intelligence (AI), and Allostery	55
Efficient and Accurate Simulations of Vibrational and Electronic Spectra with Symmetry-Preserving Neural Network Models for Tensorial Properties	53
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies	53

Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility	53
Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties	52
Macromolecular Crowding: How Shape and Interactions Affect Diffusion	52
Protein Stability in TMAO and Mixed Urea–TMAO Solutions	51
Universal and Nonuniversal Aspects of Electrostatics in Aqueous Nanoconfinement	50
Insights into the Polyhexamethylene Biguanide (PHMB) Mechanism of Action on Bacterial Membrane and DNA: A Molecular Dynamics Study	50
Effect of Buffer on Protein Stability in Aqueous Solutions: A Simple Protein Aggregation Model	49
Critical Differences between the Binding Features of the Spike Proteins of SARS-CoV-2 and SARS-CoV	48
Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in Solution	46
Protein Phase Separation Arising from Intrinsic Disorder: First-Principles to Bespoke Applications	46
Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape	45
Refining All-Atom Protein Force Fields for Polar-Rich, Prion-like, Low-Complexity Intrinsically Disordered Proteins	45
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory	44
Exciton Delocalization in Indolenine Squaraine Aggregates Templated by DNA Holliday Junction Scaffolds	44
Effect of Water on a Hydrophobic Deep Eutectic Solvent	44
Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity	43
Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment	43
Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids	43
Biophysics of Phase Separation of Disordered Proteins Is Governed by Balance between Short- And Long-Range Interactions	43
Temperature-Responsive Peptide–Nucleotide Coacervates	43
UMAP as a Dimensionality Reduction Tool for Molecular Dynamics Simulations of Biomacromolecules: A Comparison Study	42
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials	42
On Calculating the Bending Modulus of Lipid Bilayer Membranes from Buckling Simulations	42
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step	40
Critical Interactions Between the SARS-CoV-2 Spike Glycoprotein and the Human ACE2 Receptor	40
Computational Design of 25-mer Peptide Binders of SARS-CoV-2	39
Shape-Dependent Macromolecular Crowding on the Thermodynamics and Microsecond Conformational Dynamics of Protein Unfolding Revealed at the Single-Molecule Level	38
Effects of Solvent Polarity on Li-ion Diffusion in Polymer Electrolytes: An All-Atom Molecular Dynamics Study with Charge Scaling	38
Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids	38
Analytical Theory for Sequence-Specific Binary Fuzzy Complexes of Charged Intrinsically Disordered Proteins	38
Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations	37
Structure–Function Properties in Disordered Condensates	36
Coarse-Graining Organic Semiconductors: The Path to Multiscale Design	36
Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction	35
Vibrationally Assisted Direct Intersystem Crossing between the Same Charge-Transfer States for Thermally Activated Delayed Fluorescence: Analysis by Marcus–Hush Theory Including Reorganization Energy	35
Predicting Crystallization Tendency of Polymers Using Multifidelity Information Fusion and Machine Learning	35
Lipase and Water in a Deep Eutectic Solvent: Molecular Dynamics and Experimental Studies of the Effects of Water-In-Deep Eutectic Solvents on Lipase Stability	35
Revealing the Inhibition Mechanism of RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 by Remdesivir and Nucleotide Analogues: A Molecular Dynamics Simulation Study	35
Sequence-Controlled Adhesion and Microemulsification in a Two-Phase System of DNA Liquid Droplets	35
From Salt in Solution to Solely Ions: Solvation of Methyl Viologen in Deep Eutectic Solvents and Ionic Liquids	35
Advances in the Structural Design of Polyelectrolyte Complex Micelles	35
Shape-Changing Bottlebrush Polymers	34
Quantifying Protein–Protein Interactions in Molecular Simulations	34
Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-protein	34
Remarkable Levels of 15N Polarization Delivered through SABRE into Unlabeled Pyridine, Pyrazine, or Metronidazole Enable Single Scan NMR Quantification at the mM Level	33
Solvation Dynamics of Wet Ethaline: Water is the Magic Component	33
Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels	33
Near-Quantitative Triplet State Population via Ultrafast Intersystem Crossing in Perbromoperylenediimide	32
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations	32
Impedance Spectroscopy Dynamics of Biological Neural Elements: From Memristors to Neurons and Synapses	32

Clustering-Triggered Emission and Luminescence Regulation by Molecular Arrangement of Nonaromatic Polyamide-6	32
Binding of SARS-CoV-2 Fusion Peptide to Host Endosome and Plasma Membrane	32
Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models	32
The Dynamism of Intrinsically Disordered Proteins: Binding-Induced Folding, Amyloid Formation, and Phase Separation	31
Folding Kinetics of G-Quadruplexes: Duplex Stem Loops Drive and Accelerate G-Quadruplex Folding	31
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations	31
Pressure and Temperature Phase Diagram for Liquid–Liquid Phase Separation of the RNA-Binding Protein Fused in Sarcoma	31
Prediction of Lattice Constant of A2XY6 Cubic Crystals Using Gene Expression Programming	31
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field	30
Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids	30
Electrodeposition of ZnNi Alloys from Choline Chloride/Ethylene Glycol Deep Eutectic Solvent and Pure Ethylene Glycol for Corrosion Protection	30
Do Deep Eutectic Solvents Form Uniform Mixtures Beyond Molecular Microheterogeneities?	30
Modern Kinetics and Mechanism of Protein Folding: A Retrospective	30
Postmodification via Thiol-Click Chemistry Yields Hydrophilic Trityl-Nitroxide Biradicals for Biomolecular High-Field Dynamic Nuclear Polarization	30
Exploring the Allosteric Territory of Protein Function	30
Strong Concentration Enhancement of Molecules at the Interface of Aqueous Microdroplets	30
Insulin Dissociates by Diverse Mechanisms of Coupled Unfolding and Unbinding	30
Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms	30
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide–Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment	30
RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	30
NMR Relaxometry and Diffusometry Analysis of Dynamics in Ionic Liquids and Ionogels for Use in Lithium-Ion Batteries	30
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures	29
How Pure and Hydrated Reline Deep Eutectic Solvents Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations	29
Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture	29
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates	29
Molecular Investigation of Mechanical Properties and Fracture Behavior of Graphene Aerogel	29
Excited-State Lifetimes of DNA-Templated Cyanine Dimer, Trimer, and Tetramer Aggregates: The Role of Exciton Delocalization, Dye Separation, and DNA Heterogeneity	29
Nanomolar Pulse Dipolar EPR Spectroscopy in Proteins: CuII–CuII and Nitroxide–Nitroxide Cases	29
Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF4/Sulfone Solutions	29
Gibbsian Surface Thermodynamics	29
Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes	29
RNAPosers: Machine Learning Classifiers for Ribonucleic Acid–Ligand Poses	29
MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids	29
Mechanism of Inward Proton Transport in an Antarctic Microbial Rhodopsin	29
On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations	29
Structural and Dynamical Differences in the Spike Protein RBD in the SARS-CoV-2 Variants B.1.1.7 and B.1.351	29
Molecular Structure of Sphingomyelin in Fluid Phase Bilayers Determined by the Joint Analysis of Small-Angle Neutron and X-ray Scattering Data	28
Single-Molecule Localization Microscopy of 3D Orientation and Anisotropic Wobble Using a Polarized Vortex Point Spread Function	28
Molecular Understanding of Homogeneous Nucleation of CO2 Hydrates Using Transition Path Sampling	28
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations	28
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	28
Modification of AFLC Physical Properties by Doping with BaTiO3 Particles	27
Unifying the Contrasting Mechanisms of Protein-Stabilizing Osmolytes	27
Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions	27
Characterization of the Binding Properties of Sorafenib to c-MYC G-Quadruplexes: Evidence for Screening Potential Ligands	27
Delocalized Two-Exciton States in DNA Scaffolded Cyanine Dimers	27
Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing	27
Theoretical Insight on the Biosensing Applications of 2D Materials	27
Confinement in Nanodiscs Anisotropically Modifies Lipid Bilayer Elastic Properties	27
Morphology Modulation of Ionic Surfactant Micelles in Ternary Deep Eutectic Solvents	27
Toward Understanding Bacterial Ice Nucleation	27
Elucidating the Physicochemical Basis of the Glass Transition Temperature in Linear Polyurethane Elastomers with Machine Learning	27
SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics Simulation	26
Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity	26
Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody	26
Origin of Unusual Acidity and Li+ Diffusivity in a Series of Water-in-Salt Electrolytes	26
Ozark Graphene Nanopore for Efficient Water Desalination	26
Generating a Machine-Learned Equation of State for Fluid Properties	26
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds	26
Copper Electrodeposition from Deep Eutectic Solvents—Voltammetric Studies Providing Insights into the Role of Substrate: Platinum vs Glassy Carbon	26
Complex Roles of PsbS and Xanthophylls in the Regulation of Nonphotochemical Quenching in Arabidopsis thaliana under Fluctuating Light	26
Theoretical Evaluation of DNA Genotoxicity of Graphene Quantum Dots: A Combination of Density Functional Theory and Molecular Dynamics Simulations	26
The Photoactive Excited State of the B12-Based Photoreceptor CarH	26
Nonsymmetrical Dynamics of the HBV Capsid Assembly and Disassembly Evidenced by Their Transient Species	26
All-Mode Quantum–Classical Path Integral Simulation of Bacteriochlorophyll Dimer Exciton-Vibration Dynamics	26
Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics	26
Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations	26
Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Enterobacterial Common Antigen	26
A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly	26
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures	25
Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning	25
Molecular Mechanism of Crystalline-to-Amorphous Conversion of Pharmaceutical Solids from 19F Magic Angle Spinning NMR	25
Characterization of Bulk Nanobubbles Formed by Using a Porous Alumina Film with Ordered Nanopores	25
Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells	25
Mid-Infrared Photothermal Microscopy: Principle, Instrumentation, and Applications	25
Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations	25
An Active Site Inhibitor Induces Conformational Penalties for ACE2 Recognition by the Spike Protein of SARS-CoV-2	25
Fabrication and Electric Field-Driven Active Propulsion of Patchy Microellipsoids	25
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	25
Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water	25

Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet–Triplet Dissociations via the Intramolecular Singlet Fissions	25
Characterizing the Brownian Diffusion of Nanocolloids and Molecular Solutions: Diffusion-Ordered NMR Spectroscopy vs Dynamic Light Scattering	25
Mechanistic Insights into the Co-Aggregation of Aβ and hIAPP: An All-Atom Molecular Dynamic Study	25
Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers	25
Mechanistic Insight into pH-Dependent Luminol Chemiluminescence in Aqueous Solution	25
Thermodynamic Dissection of the Intercalation Binding Process of Doxorubicin to dsDNA with Implications of Ionic and Solvent Effects	24
Myelin-Associated MAL and PLP Are Unusual among Multipass Transmembrane Proteins in Preferring Ordered Membrane Domains	24
A Simple Explicit-Solvent Model of Polyampholyte Phase Behaviors and Its Ramifications for Dielectric Effects in Biomolecular Condensates	24
Ion Specific Effects on the Stability of Halloysite Nanotube Colloids—Inorganic Salts versus Ionic Liquids	24
Energetics of Base–Acid Pairs for the Design of High-Temperature Fuel Cell Polymer Electrolytes	24
Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study	24
Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions	24
Structural Evolution of Macromolecular Chain During Pre-imidization Process and Its Effects on Polyimide Film Properties	24
Interfacial Dynamics in Lipid Membranes: The Effects of Headgroup Structures	24
Presence of a SARS-CoV-2 Protein Enhances Amyloid Formation of Serum Amyloid A	24
Solvent Effects and Aggregation Phenomena Studied by Vibrational Optical Activity and Molecular Dynamics: The Case of Pantolactone	24
Structural Dynamics of a Protein Domain Relevant to the Water-Oxidizing Complex in Photosystem II as Visualized by High-Speed Atomic Force Microscopy	24
Symmetric and Asymmetric Push–Pull Conjugates: Significance of Pull Group Strength on Charge Transfer and Separation	23
Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity	23
Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks	23
Role of Viscosity in Deviations from the Nernst–Einstein Relation	23
Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles	23
Elucidating the 1H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models	23
Discovering Protein Conformational Flexibility through Artificial-Intelligence-Aided Molecular Dynamics	23
Transport Properties of Ionic Liquid and Sodium Salt Mixtures for Sodium-Ion Battery Electrolytes from Molecular Dynamics Simulation with a Self-Consistent Atomic Charge Determination	23
Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data	23
Neuropeptides: Roles and Activities as Metal Chelators in Neurodegenerative Diseases	23
Directed Evolution of a Bright Variant of mCherry: Suppression of Nonradiative Decay by Fluorescence Lifetime Selections	23
Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra	23
Blend Miscibility of Poly(ethylene terephthalate) and Aromatic Polyesters from Salicylic Acid	22
Impact of Silane Monolayers on the Adsorption of Streptavidin on Silica and Its Subsequent Interactions with Biotin: Molecular Dynamics and Steered Molecular Dynamics Simulations	22
Theoretical Insights into the Excited State Decays of a Donor–Acceptor Dyad: Is the Twisted and Rehybridized Intramolecular Charge-Transfer State Involved?	22
Rate Prediction for Homogeneous Nucleation of Methane Hydrate at Moderate Supersaturation Using Transition Interface Sampling	22
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	22
Structure-Dependent Electron Transfer Rates for Dihydrophenazine, Phenoxazine, and Phenothiazine Photoredox Catalysts Employed in Atom Transfer Radical Polymerization	22
Computational Studies of Lipid Droplets	22
Ion Size Dependences of the Salting-Out Effect: Reversed Order of Sodium and Lithium Ions	22
Cholesterol Alters the Orientation and Activity of the Influenza Virus M2 Amphipathic Helix in the Membrane	22
Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison	22
Self-Association in EO–BO–EO Triblock Copolymers as a Nanocarrier Template for Sustainable Release of Anticancer Drugs	22
Ambient Room Temperature Phosphorescence and Thermally Activated Delayed Fluorescence from a Core-Substituted Pyromellitic Diimide Derivative	22
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	22
Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations	22
A Unified De Novo Approach for Predicting the Structures of Ordered and Disordered Proteins	22
Effects of Surfactant Charge and Molecular Structure on Wettability Alteration of Calcite: Insights from Molecular Dynamics Simulations	22
Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields	22
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers	22
Cleavage-Resistant Protein Labeling With Hydrophilic Trityl Enables Distance Measurements In-Cell	22
Deciphering the Allosteric Process of the Phaeodactylum tricornutum Aureochrome 1a LOV Domain	22
Mechanistic Insights on ATP’s Role as a Hydrotrope	22
Integrated Variational Approach to Conformational Dynamics: A Robust Strategy for Identifying Eigenfunctions of Dynamical Operators	22
Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation	22
Mechanism of Gold–Silver Alloy Nanoparticle Formation by Laser Coreduction of Gold and Silver Ions in Solution	21
Engineering an Allosteric Control of Protein Function	21
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields	21
Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields	21
Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?	21
Structural Forces in Ionic Liquids: The Role of Ionic Size Asymmetry	21
Molecular Structure of the Surface-Immobilized Super Uranyl Binding Protein	21
Single Ice Crystal Growth with Controlled Orientation during Directional Freezing	21
Connecting Longitudinal and Transverse Relaxation Rates in Live-Cell NMR	21
Effect of Osmolytes on Water Mobility Correlates with Their Stabilizing Effect on Proteins	21
Deep Eutectic Solvents: A New Class of Versatile Liquids	21
Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study	21
Tuning Contact Angles of Aqueous Droplets on Hydrophilic and Hydrophobic Surfaces by Surfactants	21
Rapid-Scan Time-Resolved ATR-FTIR Study on the Photoassembly of the Water-Oxidizing Mn4CaO5 Cluster in Photosystem II	21
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration	21
Impact of Boundary Heat Losses on Frontal Polymerization	21
Combined Computational and Experimental Investigation on the Nature of Hydrated Iodoplumbate Complexes: Insights into the Dual Role of Water in Perovskite Precursor Solutions	21
Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions	21
Transfer Matrix Model of pH Effects in Polymeric Complex Coacervation	21
Lipid-Raft-Mediated Direct Cytosolic Delivery of Polymer-Coated Soft Nanoparticles	21
Liquid–Liquid Phase Separation of Short Histidine- and Tyrosine-Rich Peptides: Sequence Specificity and Molecular Topology	21
Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning	21
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations	21
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions	20
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly	20
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses	20
Distinguishing Weak and Strong Hydrogen Bonds in Liquid Water—A Potential of Mean Force-Based Approach	20
Base-Pairing and Base-Stacking Contributions to Double-Stranded DNA Formation	20
Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation	20
Machine Learning Aided Design of Polymer with Targeted Band Gap Based on DFT Computation	20
Critical Micelle Concentrations in Surfactant Mixtures and Blends by Simulation	20
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1	20
Molecular Dynamics in Nanocomposites Based on Renewable Poly(butylene 2,5-furan-dicarboxylate) In Situ Reinforced by Montmorillonite Nanoclays: Effects of Clay Modification, Crystallization, and Hydra	20
Influence of Hydrogen Bond Donor Identity and Intentional Water Addition on the Properties of Gelatin-Supported Deep Eutectic Solvent Gels	20
Protein–Peptide Binding Energetics under Crowded Conditions	20
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins	20
Strong Anisotropy in Liquid Water upon Librational Excitation Using Terahertz Laser Fields	20
Materials Approaches for Improving Electrochemical Sensor Performance	20
Stressed Lipid Droplets: How Neutral Lipids Relieve Surface Tension and Membrane Expansion Drives Protein Association	20
Submillisecond Conformational Transitions of Short Single-Stranded DNA Lattices by Photon Correlation Single-Molecule Förster Resonance Energy Transfer	20
Small-Angle X-ray Scattering Signatures of Conformational Heterogeneity and Homogeneity of Disordered Protein Ensembles	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
Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt	20