Journal of Physical Chemistry B

(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 2020-07-01 to 2024-07-01.)
Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations134
Emerging Ionic Soft Materials Based on Deep Eutectic Solvents122
Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?113
Unraveling Molecular Interactions in Liquid–Liquid Phase Separation of Disordered Proteins by Atomistic Simulations106
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics96
Microstructure of Deep Eutectic Solvents: Current Understanding and Challenges94
Mechanisms of Airborne Infection via Evaporating and Sedimenting Droplets Produced by Speaking86
A Data-Driven Hydrophobicity Scale for Predicting Liquid–Liquid Phase Separation of Proteins79
Polymers with Dynamic Bonds: Adaptive Functional Materials for a Sustainable Future76
Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?73
Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations70
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods68
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
Antiviral Peptides as Promising Therapeutics against SARS-CoV-266
Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with Antibodies65
AlphaFold, Artificial Intelligence (AI), and Allostery62
Introducing Memory in Coarse-Grained Molecular Simulations61
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies59
Accelerating COVID-19 Research Using Molecular Dynamics Simulation56
Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties55
Macromolecular Crowding: How Shape and Interactions Affect Diffusion55
Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations55
Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility55
Efficient and Accurate Simulations of Vibrational and Electronic Spectra with Symmetry-Preserving Neural Network Models for Tensorial Properties55
Effect of Buffer on Protein Stability in Aqueous Solutions: A Simple Protein Aggregation Model54
Effect of Water on a Hydrophobic Deep Eutectic Solvent50
Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape50
Protein Phase Separation Arising from Intrinsic Disorder: First-Principles to Bespoke Applications49
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory47
Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids46
Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment46
Biophysics of Phase Separation of Disordered Proteins Is Governed by Balance between Short- And Long-Range Interactions46
Refining All-Atom Protein Force Fields for Polar-Rich, Prion-like, Low-Complexity Intrinsically Disordered Proteins46
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials45
Exciton Delocalization in Indolenine Squaraine Aggregates Templated by DNA Holliday Junction Scaffolds44
Temperature-Responsive Peptide–Nucleotide Coacervates44
Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity44
Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations43
Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models43
UMAP as a Dimensionality Reduction Tool for Molecular Dynamics Simulations of Biomacromolecules: A Comparison Study42
Sequence-Controlled Adhesion and Microemulsification in a Two-Phase System of DNA Liquid Droplets42
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step42
Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids41
Critical Interactions Between the SARS-CoV-2 Spike Glycoprotein and the Human ACE2 Receptor40
Computational Design of 25-mer Peptide Binders of SARS-CoV-239
Lipase and Water in a Deep Eutectic Solvent: Molecular Dynamics and Experimental Studies of the Effects of Water-In-Deep Eutectic Solvents on Lipase Stability38
Analytical Theory for Sequence-Specific Binary Fuzzy Complexes of Charged Intrinsically Disordered Proteins38
Vibrationally Assisted Direct Intersystem Crossing between the Same Charge-Transfer States for Thermally Activated Delayed Fluorescence: Analysis by Marcus–Hush Theory Including Reorganization Energy38
Coarse-Graining Organic Semiconductors: The Path to Multiscale Design38
Structure–Function Properties in Disordered Condensates38
Effects of Solvent Polarity on Li-ion Diffusion in Polymer Electrolytes: An All-Atom Molecular Dynamics Study with Charge Scaling38
Advances in the Structural Design of Polyelectrolyte Complex Micelles37
Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction36
Impedance Spectroscopy Dynamics of Biological Neural Elements: From Memristors to Neurons and Synapses36
Revealing the Inhibition Mechanism of RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 by Remdesivir and Nucleotide Analogues: A Molecular Dynamics Simulation Study35
Binding of SARS-CoV-2 Fusion Peptide to Host Endosome and Plasma Membrane34
Shape-Changing Bottlebrush Polymers34
Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-protein34
Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels34
Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms33
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field33
The Dynamism of Intrinsically Disordered Proteins: Binding-Induced Folding, Amyloid Formation, and Phase Separation33
Solvation Dynamics of Wet Ethaline: Water is the Magic Component33
Clustering-Triggered Emission and Luminescence Regulation by Molecular Arrangement of Nonaromatic Polyamide-633
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures32
RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation32
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations32
Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions32
Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes32
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations32
Pressure and Temperature Phase Diagram for Liquid–Liquid Phase Separation of the RNA-Binding Protein Fused in Sarcoma32
Modern Kinetics and Mechanism of Protein Folding: A Retrospective32
Toward Understanding Bacterial Ice Nucleation31
How Pure and Hydrated Reline Deep Eutectic Solvents Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations31
Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture31
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations31
A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids31
Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF4/Sulfone Solutions31
Do Deep Eutectic Solvents Form Uniform Mixtures Beyond Molecular Microheterogeneities?31
Postmodification via Thiol-Click Chemistry Yields Hydrophilic Trityl-Nitroxide Biradicals for Biomolecular High-Field Dynamic Nuclear Polarization31
Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids31
NMR Relaxometry and Diffusometry Analysis of Dynamics in Ionic Liquids and Ionogels for Use in Lithium-Ion Batteries31
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes30
Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations30
Molecular Understanding of Homogeneous Nucleation of CO2 Hydrates Using Transition Path Sampling30
Gibbsian Surface Thermodynamics30
Strong Concentration Enhancement of Molecules at the Interface of Aqueous Microdroplets30
MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids30
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide–Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment30
On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations30
Mid-Infrared Photothermal Microscopy: Principle, Instrumentation, and Applications30
Structural and Dynamical Differences in the Spike Protein RBD in the SARS-CoV-2 Variants B.1.1.7 and B.1.35130
Exploring the Allosteric Territory of Protein Function30
Electrodeposition of ZnNi Alloys from Choline Chloride/Ethylene Glycol Deep Eutectic Solvent and Pure Ethylene Glycol for Corrosion Protection30
Excited-State Lifetimes of DNA-Templated Cyanine Dimer, Trimer, and Tetramer Aggregates: The Role of Exciton Delocalization, Dye Separation, and DNA Heterogeneity29
Nanomolar Pulse Dipolar EPR Spectroscopy in Proteins: CuII–CuII and Nitroxide–Nitroxide Cases29
Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers29
Characterization of the Binding Properties of Sorafenib to c-MYC G-Quadruplexes: Evidence for Screening Potential Ligands29
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures29
Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics29
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates29
Unifying the Contrasting Mechanisms of Protein-Stabilizing Osmolytes29
Theoretical Insight on the Biosensing Applications of 2D Materials29
Single-Molecule Localization Microscopy of 3D Orientation and Anisotropic Wobble Using a Polarized Vortex Point Spread Function29
Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing28
Delocalized Two-Exciton States in DNA Scaffolded Cyanine Dimers28
Mechanistic Insights into the Co-Aggregation of Aβ and hIAPP: An All-Atom Molecular Dynamic Study28
Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet–Triplet Dissociations via the Intramolecular Singlet Fissions28
Generating a Machine-Learned Equation of State for Fluid Properties28
Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles27
Elucidating the Physicochemical Basis of the Glass Transition Temperature in Linear Polyurethane Elastomers with Machine Learning27
Confinement in Nanodiscs Anisotropically Modifies Lipid Bilayer Elastic Properties27
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds27
Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody27
Neuropeptides: Roles and Activities as Metal Chelators in Neurodegenerative Diseases27
SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics Simulation27
Ozark Graphene Nanopore for Efficient Water Desalination27
Nonsymmetrical Dynamics of the HBV Capsid Assembly and Disassembly Evidenced by Their Transient Species27
Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity26
Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data26
Mechanistic Insight into pH-Dependent Luminol Chemiluminescence in Aqueous Solution26
Complex Roles of PsbS and Xanthophylls in the Regulation of Nonphotochemical Quenching in Arabidopsis thaliana under Fluctuating Light26
The Photoactive Excited State of the B12-Based Photoreceptor CarH26
Directed Evolution of a Bright Variant of mCherry: Suppression of Nonradiative Decay by Fluorescence Lifetime Selections26
Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations26
Theoretical Evaluation of DNA Genotoxicity of Graphene Quantum Dots: A Combination of Density Functional Theory and Molecular Dynamics Simulations26
Mechanism of Gold–Silver Alloy Nanoparticle Formation by Laser Coreduction of Gold and Silver Ions in Solution25
Effect of Osmolytes on Water Mobility Correlates with Their Stabilizing Effect on Proteins25
An Active Site Inhibitor Induces Conformational Penalties for ACE2 Recognition by the Spike Protein of SARS-CoV-225
A Simple Explicit-Solvent Model of Polyampholyte Phase Behaviors and Its Ramifications for Dielectric Effects in Biomolecular Condensates25
Exploring Post-activation Conformational Changes in Pigeon Cryptochrome 425
Interfacial Dynamics in Lipid Membranes: The Effects of Headgroup Structures25
Presence of a SARS-CoV-2 Protein Enhances Amyloid Formation of Serum Amyloid A25
Materials Approaches for Improving Electrochemical Sensor Performance25
Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water25
Thermodynamic Dissection of the Intercalation Binding Process of Doxorubicin to dsDNA with Implications of Ionic and Solvent Effects25
Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study25
Fabrication and Electric Field-Driven Active Propulsion of Patchy Microellipsoids25
Energetics of Base–Acid Pairs for the Design of High-Temperature Fuel Cell Polymer Electrolytes24
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 S24
Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions24
Ion Specific Effects on the Stability of Halloysite Nanotube Colloids—Inorganic Salts versus Ionic Liquids24
Transport Properties of Ionic Liquid and Sodium Salt Mixtures for Sodium-Ion Battery Electrolytes from Molecular Dynamics Simulation with a Self-Consistent Atomic Charge Determination24
Tuning Contact Angles of Aqueous Droplets on Hydrophilic and Hydrophobic Surfaces by Surfactants24
Structural Evolution of Macromolecular Chain During Pre-imidization Process and Its Effects on Polyimide Film Properties24
Ion Size Dependences of the Salting-Out Effect: Reversed Order of Sodium and Lithium Ions24
Ambient Room Temperature Phosphorescence and Thermally Activated Delayed Fluorescence from a Core-Substituted Pyromellitic Diimide Derivative24
Structural Forces in Ionic Liquids: The Role of Ionic Size Asymmetry24
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP24
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-Rule23
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins23
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations23
Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks23
Engineering an Allosteric Control of Protein Function23
Cleavage-Resistant Protein Labeling With Hydrophilic Trityl Enables Distance Measurements In-Cell23
Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields23
Deciphering the Allosteric Process of the Phaeodactylum tricornutum Aureochrome 1a LOV Domain23
Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity23
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration23
Effects of Surfactant Charge and Molecular Structure on Wettability Alteration of Calcite: Insights from Molecular Dynamics Simulations23
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers23
Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes23
Rate Prediction for Homogeneous Nucleation of Methane Hydrate at Moderate Supersaturation Using Transition Interface Sampling23
Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study23
Symmetric and Asymmetric Push–Pull Conjugates: Significance of Pull Group Strength on Charge Transfer and Separation23
Molecular Structure of the Surface-Immobilized Super Uranyl Binding Protein23
Blend Miscibility of Poly(ethylene terephthalate) and Aromatic Polyesters from Salicylic Acid23
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields23
Discovering Protein Conformational Flexibility through Artificial-Intelligence-Aided Molecular Dynamics23
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 Dono23
Impact of Silane Monolayers on the Adsorption of Streptavidin on Silica and Its Subsequent Interactions with Biotin: Molecular Dynamics and Steered Molecular Dynamics Simulations22
Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields22
Intramolecular Triplet–Triplet Annihilation Photon Upconversion in Diffusionally Restricted Anthracene Polymer22
Mechanistic Insights on ATP’s Role as a Hydrotrope22
Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations22
Disentangling Sum-Frequency Generation Spectra of the Water Bending Mode at Charged Aqueous Interfaces22
Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation22
Combined Computational and Experimental Investigation on the Nature of Hydrated Iodoplumbate Complexes: Insights into the Dual Role of Water in Perovskite Precursor Solutions22
Cholesterol Alters the Orientation and Activity of the Influenza Virus M2 Amphipathic Helix in the Membrane22
Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions22
Transfer Matrix Model of pH Effects in Polymeric Complex Coacervation22
Machine Learning Aided Design of Polymer with Targeted Band Gap Based on DFT Computation22
Structure-Dependent Electron Transfer Rates for Dihydrophenazine, Phenoxazine, and Phenothiazine Photoredox Catalysts Employed in Atom Transfer Radical Polymerization22
Computational Studies of Lipid Droplets22
Effect of TMAO on the Structure and Phase Transition of Lipid Membranes: Potential Role of TMAO in Stabilizing Cell Membranes under Osmotic Stress22
Three Reasons Why Aspartic Acid and Glutamic Acid Sequences Have a Surprisingly Different Influence on Mineralization22
Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison22
Self-Association in EO–BO–EO Triblock Copolymers as a Nanocarrier Template for Sustainable Release of Anticancer Drugs22
Base-Pairing and Base-Stacking Contributions to Double-Stranded DNA Formation22
Integrated Variational Approach to Conformational Dynamics: A Robust Strategy for Identifying Eigenfunctions of Dynamical Operators22
Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt22
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP122
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses21
Single Ice Crystal Growth with Controlled Orientation during Directional Freezing21
Distinguishing Weak and Strong Hydrogen Bonds in Liquid Water—A Potential of Mean Force-Based Approach21
Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?21
Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning21
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly21
Salt-Induced Transitions in the Conformational Ensembles of Intrinsically Disordered Proteins21
Deep Eutectic Solvents: A New Class of Versatile Liquids21
Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation21
Liquid–Liquid Phase Separation of Short Histidine- and Tyrosine-Rich Peptides: Sequence Specificity and Molecular Topology21
Exploring the Catalytic Reaction of Cysteine Proteases21
Connecting Longitudinal and Transverse Relaxation Rates in Live-Cell NMR21
Correlation between C═O Stretching Vibrational Frequency and pKa Shift of Carboxylic Acids21
Direct Tracking Excited-State Intramolecular Charge Redistribution of Acceptor–Donor–Acceptor Molecule by Means of Femtosecond Stimulated Raman Spectroscopy21
Rapid-Scan Time-Resolved ATR-FTIR Study on the Photoassembly of the Water-Oxidizing Mn4CaO5 Cluster in Photosystem II21
Laurdan and Di-4-ANEPPDHQ Influence the Properties of Lipid Membranes: A Classical Molecular Dynamics and Fluorescence Study20
Liquid–Liquid Phase Separation of Peptide/Oligonucleotide Complexes in Crowded Macromolecular Media20
Insights into the Protein Functions and Absorption Wavelengths of Microbial Rhodopsins20
Machine Learning for Melting Temperature Predictions and Design in Polyhydroxyalkanoate-Based Biopolymers20
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions20
Stressed Lipid Droplets: How Neutral Lipids Relieve Surface Tension and Membrane Expansion Drives Protein Association20
Two-Photon Excited Fluorescence Dynamics in NADH in Water–Methanol Solutions: The Role of Conformation States20
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 Hydra20
Cationic Antiseptics Facilitate Pore Formation in Model Bacterial Membranes20
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 Mutation20
Restructuring of Hydration Shell Water due to Solvent-Shared Ion Pairing (SSIP): A Case Study of Aqueous MgCl2 and LaCl3 Solutions20
Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation20
Peptide Self-Assembled Nanocarriers for Cancer Drug Delivery20
Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches20
Submillisecond Conformational Transitions of Short Single-Stranded DNA Lattices by Photon Correlation Single-Molecule Förster Resonance Energy Transfer20
Protein–Peptide Binding Energetics under Crowded Conditions20
Small-Angle X-ray Scattering Signatures of Conformational Heterogeneity and Homogeneity of Disordered Protein Ensembles20
Critical Micelle Concentrations in Surfactant Mixtures and Blends by Simulation20
Analytical Formulation and Field-Theoretic Simulation of Sequence-Specific Phase Separation of Protein-Like Heteropolymers with Short- and Long-Spatial-Range Interactions20
Role of Strong Localized vs Weak Distributed Interactions in Disordered Protein Phase Separation20
Daptomycin Strongly Affects the Phase Behavior of Model Lipid Bilayers20
Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecules19
Insights into Structure and Aggregation Behavior of Elastin-like Polypeptide Coacervates: All-Atom Molecular Dynamics Simulations19
Role of Water Molecules and Helix Structure Stabilization in the Laser-Induced Disruption of Amyloid Fibrils Observed by Nonequilibrium Molecular Dynamics Simulations19
Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels19
Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior19
Barrier Crossing Dynamics from Single-Molecule Measurements19
Blind Resolution of Lifetime Components in Individual Pixels of Fluorescence Lifetime Images Using the Phasor Approach19
Charge Density Gradient Propelled Ultrafast Sweeping Removal of Dropwise Condensates19
Mobile Protons Limit the Stability of Salt Bridges in the Gas Phase: Implications for the Structures of Electrosprayed Protein Ions19
Diffusivity and Structure of Room Temperature Ionic Liquid in Various Organic Solvents19
Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism19
Surface-Enhanced Raman Spectroscopy as a Tool for Distinguishing Extracellular Vesicles under Autophagic Conditions: A Marker for Disease Diagnostics19
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion19
Interfacial, Electroviscous, and Nonlinear Dielectric Effects on Electrokinetics at Highly Charged Surfaces19
A New Force Field for OH for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions19
Heterogeneous Rotational Dynamics of Imidazolium-Based Organic Ionic Plastic Crystals19
Directional Sliding Behavior of a Water Droplet on a Wedge-Shape Patterned Functional Surface19
Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort19
GPU-Accelerated Flexible Molecular Docking19
Magnesium Contact Ions Stabilize the Tertiary Structure of Transfer RNA: Electrostatics Mapped by Two-Dimensional Infrared Spectra and Theoretical Simulations19
Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex19
Transformation of Lipid Vesicles into Micelles by Adding Nonionic Surfactants: Elucidating the Structural Pathway and the Intermediate Structures19