Journal of Physical Chemistry B

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 2020-09-01 to 2024-09-01.)
ArticleCitations
Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations147
Unraveling Molecular Interactions in Liquid–Liquid Phase Separation of Disordered Proteins by Atomistic Simulations111
Microstructure of Deep Eutectic Solvents: Current Understanding and Challenges97
Polymers with Dynamic Bonds: Adaptive Functional Materials for a Sustainable Future88
A Data-Driven Hydrophobicity Scale for Predicting Liquid–Liquid Phase Separation of Proteins88
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 Simulations72
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods72
Antiviral Peptides as Promising Therapeutics against SARS-CoV-271
AlphaFold, Artificial Intelligence (AI), and Allostery69
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
Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with Antibodies67
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies65
Introducing Memory in Coarse-Grained Molecular Simulations64
Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties61
Effect of Buffer on Protein Stability in Aqueous Solutions: A Simple Protein Aggregation Model59
Accelerating COVID-19 Research Using Molecular Dynamics Simulation57
Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility57
Effect of Water on a Hydrophobic Deep Eutectic Solvent55
Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations55
Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape54
Protein Phase Separation Arising from Intrinsic Disorder: First-Principles to Bespoke Applications54
Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids50
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials48
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory48
Biophysics of Phase Separation of Disordered Proteins Is Governed by Balance between Short- And Long-Range Interactions48
UMAP as a Dimensionality Reduction Tool for Molecular Dynamics Simulations of Biomacromolecules: A Comparison Study47
Exciton Delocalization in Indolenine Squaraine Aggregates Templated by DNA Holliday Junction Scaffolds46
Refining All-Atom Protein Force Fields for Polar-Rich, Prion-like, Low-Complexity Intrinsically Disordered Proteins46
Sequence-Controlled Adhesion and Microemulsification in a Two-Phase System of DNA Liquid Droplets45
Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models45
Temperature-Responsive Peptide–Nucleotide Coacervates45
Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids45
Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations43
Vibrationally Assisted Direct Intersystem Crossing between the Same Charge-Transfer States for Thermally Activated Delayed Fluorescence: Analysis by Marcus–Hush Theory Including Reorganization Energy42
Lipase and Water in a Deep Eutectic Solvent: Molecular Dynamics and Experimental Studies of the Effects of Water-In-Deep Eutectic Solvents on Lipase Stability41
Critical Interactions Between the SARS-CoV-2 Spike Glycoprotein and the Human ACE2 Receptor40
Computational Design of 25-mer Peptide Binders of SARS-CoV-240
Advances in the Structural Design of Polyelectrolyte Complex Micelles39
Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction39
Coarse-Graining Organic Semiconductors: The Path to Multiscale Design39
Shape-Changing Bottlebrush Polymers38
Mid-Infrared Photothermal Microscopy: Principle, Instrumentation, and Applications38
Structure–Function Properties in Disordered Condensates38
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes37
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations37
Binding of SARS-CoV-2 Fusion Peptide to Host Endosome and Plasma Membrane36
Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions36
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 Study36
Solvation Dynamics of Wet Ethaline: Water is the Magic Component36
Pressure and Temperature Phase Diagram for Liquid–Liquid Phase Separation of the RNA-Binding Protein Fused in Sarcoma35
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures35
Clustering-Triggered Emission and Luminescence Regulation by Molecular Arrangement of Nonaromatic Polyamide-635
A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids35
The Dynamism of Intrinsically Disordered Proteins: Binding-Induced Folding, Amyloid Formation, and Phase Separation35
RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation34
Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms34
Electrodeposition of ZnNi Alloys from Choline Chloride/Ethylene Glycol Deep Eutectic Solvent and Pure Ethylene Glycol for Corrosion Protection34
Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF4/Sulfone Solutions34
Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels34
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field34
Theoretical Insight on the Biosensing Applications of 2D Materials34
Postmodification via Thiol-Click Chemistry Yields Hydrophilic Trityl-Nitroxide Biradicals for Biomolecular High-Field Dynamic Nuclear Polarization33
Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes33
Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics33
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations33
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations33
Toward Understanding Bacterial Ice Nucleation33
Molecular Understanding of Homogeneous Nucleation of CO2 Hydrates Using Transition Path Sampling32
Do Deep Eutectic Solvents Form Uniform Mixtures Beyond Molecular Microheterogeneities?32
Excited-State Lifetimes of DNA-Templated Cyanine Dimer, Trimer, and Tetramer Aggregates: The Role of Exciton Delocalization, Dye Separation, and DNA Heterogeneity32
Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture32
Modern Kinetics and Mechanism of Protein Folding: A Retrospective32
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures32
Strong Concentration Enhancement of Molecules at the Interface of Aqueous Microdroplets32
Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles31
Gibbsian Surface Thermodynamics31
Single-Molecule Localization Microscopy of 3D Orientation and Anisotropic Wobble Using a Polarized Vortex Point Spread Function31
How Pure and Hydrated Reline Deep Eutectic Solvents Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations31
Neuropeptides: Roles and Activities as Metal Chelators in Neurodegenerative Diseases31
Exploring the Allosteric Territory of Protein Function31
Characterization of the Binding Properties of Sorafenib to c-MYC G-Quadruplexes: Evidence for Screening Potential Ligands31
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates30
Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing30
A Simple Explicit-Solvent Model of Polyampholyte Phase Behaviors and Its Ramifications for Dielectric Effects in Biomolecular Condensates30
Materials Approaches for Improving Electrochemical Sensor Performance30
Nanomolar Pulse Dipolar EPR Spectroscopy in Proteins: CuII–CuII and Nitroxide–Nitroxide Cases30
Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers30
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 Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations30
Mechanistic Insights into the Co-Aggregation of Aβ and hIAPP: An All-Atom Molecular Dynamic Study29
Generating a Machine-Learned Equation of State for Fluid Properties29
Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet–Triplet Dissociations via the Intramolecular Singlet Fissions28
Elucidating the Physicochemical Basis of the Glass Transition Temperature in Linear Polyurethane Elastomers with Machine Learning28
Exploring Post-activation Conformational Changes in Pigeon Cryptochrome 428
Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody28
Structural Forces in Ionic Liquids: The Role of Ionic Size Asymmetry28
Effect of Osmolytes on Water Mobility Correlates with Their Stabilizing Effect on Proteins28
Ozark Graphene Nanopore for Efficient Water Desalination28
Fabrication and Electric Field-Driven Active Propulsion of Patchy Microellipsoids28
SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics Simulation27
The Photoactive Excited State of the B12-Based Photoreceptor CarH27
Uncovering the Mechanism of Size Effect on the Thermomechanical Properties of Highly Cross-Linked Epoxy Resins27
Nonsymmetrical Dynamics of the HBV Capsid Assembly and Disassembly Evidenced by Their Transient Species27
Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water27
Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations27
Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation27
Effect of TMAO on the Structure and Phase Transition of Lipid Membranes: Potential Role of TMAO in Stabilizing Cell Membranes under Osmotic Stress27
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds27
Complex Roles of PsbS and Xanthophylls in the Regulation of Nonphotochemical Quenching in Arabidopsis thaliana under Fluctuating Light27
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 S27
Transformation of Lipid Vesicles into Micelles by Adding Nonionic Surfactants: Elucidating the Structural Pathway and the Intermediate Structures27
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-Rule26
Ion Specific Effects on the Stability of Halloysite Nanotube Colloids—Inorganic Salts versus Ionic Liquids26
Directed Evolution of a Bright Variant of mCherry: Suppression of Nonradiative Decay by Fluorescence Lifetime Selections26
Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields26
Theoretical Evaluation of DNA Genotoxicity of Graphene Quantum Dots: A Combination of Density Functional Theory and Molecular Dynamics Simulations26
Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity26
An Active Site Inhibitor Induces Conformational Penalties for ACE2 Recognition by the Spike Protein of SARS-CoV-226
Liquid–Liquid Phase Separation of Short Histidine- and Tyrosine-Rich Peptides: Sequence Specificity and Molecular Topology26
Presence of a SARS-CoV-2 Protein Enhances Amyloid Formation of Serum Amyloid A26
Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison25
Effects of Surfactant Charge and Molecular Structure on Wettability Alteration of Calcite: Insights from Molecular Dynamics Simulations25
Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes25
Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations25
Analytical Formulation and Field-Theoretic Simulation of Sequence-Specific Phase Separation of Protein-Like Heteropolymers with Short- and Long-Spatial-Range Interactions25
Mechanism of Gold–Silver Alloy Nanoparticle Formation by Laser Coreduction of Gold and Silver Ions in Solution25
Interfacial Dynamics in Lipid Membranes: The Effects of Headgroup Structures25
Ambient Room Temperature Phosphorescence and Thermally Activated Delayed Fluorescence from a Core-Substituted Pyromellitic Diimide Derivative25
Symmetric and Asymmetric Push–Pull Conjugates: Significance of Pull Group Strength on Charge Transfer and Separation25
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations25
Characterization of Acetonitrile Isotopologues as Vibrational Probes of Electrolytes25
Ion Size Dependences of the Salting-Out Effect: Reversed Order of Sodium and Lithium Ions25
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers25
Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study25
Tuning Contact Angles of Aqueous Droplets on Hydrophilic and Hydrophobic Surfaces by Surfactants25
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP25
Combined Computational and Experimental Investigation on the Nature of Hydrated Iodoplumbate Complexes: Insights into the Dual Role of Water in Perovskite Precursor Solutions24
Cleavage-Resistant Protein Labeling With Hydrophilic Trityl Enables Distance MeasurementsIn-Cell24
Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions24
A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields24
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 Dono24
Machine Learning Aided Design of Polymer with Targeted Band Gap Based on DFT Computation24
Salt-Induced Transitions in the Conformational Ensembles of Intrinsically Disordered Proteins24
Engineering an Allosteric Control of Protein Function24
Mechanistic Insights on ATP’s Role as a Hydrotrope24
Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity23
Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields23
A Road Map to Various Pathways for Calculating the Memory Kernel of the Generalized Quantum Master Equation23
Intramolecular Triplet–Triplet Annihilation Photon Upconversion in Diffusionally Restricted Anthracene Polymer23
Magnesium Contact Ions Stabilize the Tertiary Structure of Transfer RNA: Electrostatics Mapped by Two-Dimensional Infrared Spectra and Theoretical Simulations23
Disentangling Sum-Frequency Generation Spectra of the Water Bending Mode at Charged Aqueous Interfaces23
Computational Studies of Lipid Droplets23
Molecular Structure of the Surface-Immobilized Super Uranyl Binding Protein23
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly23
Blend Miscibility of Poly(ethylene terephthalate) and Aromatic Polyesters from Salicylic Acid23
Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions23
Transfer Matrix Model of pH Effects in Polymeric Complex Coacervation23
Deciphering the Allosteric Process of the Phaeodactylum tricornutum Aureochrome 1a LOV Domain23
Rapid-Scan Time-Resolved ATR-FTIR Study on the Photoassembly of the Water-Oxidizing Mn4CaO5 Cluster in Photosystem II23
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP123
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration23
Connecting Longitudinal and Transverse Relaxation Rates in Live-Cell NMR23
Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks23
Laurdan and Di-4-ANEPPDHQ Influence the Properties of Lipid Membranes: A Classical Molecular Dynamics and Fluorescence Study23
Correlation between C═O Stretching Vibrational Frequency and pKa Shift of Carboxylic Acids23
Structure-Dependent Electron Transfer Rates for Dihydrophenazine, Phenoxazine, and Phenothiazine Photoredox Catalysts Employed in Atom Transfer Radical Polymerization23
Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation23
Exploring the Catalytic Reaction of Cysteine Proteases23
Daptomycin Strongly Affects the Phase Behavior of Model Lipid Bilayers22
Cationic Antiseptics Facilitate Pore Formation in Model Bacterial Membranes22
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions22
Deep Eutectic Solvents: A New Class of Versatile Liquids22
Predicting Critical Micelle Concentrations for Surfactants Using Graph Convolutional Neural Networks22
Flavoprotein Photochemistry: Fundamental Processes and Photocatalytic Perspectives22
Self-Association in EO–BO–EO Triblock Copolymers as a Nanocarrier Template for Sustainable Release of Anticancer Drugs22
Role of Water Molecules and Helix Structure Stabilization in the Laser-Induced Disruption of Amyloid Fibrils Observed by Nonequilibrium Molecular Dynamics Simulations22
Integrated Variational Approach to Conformational Dynamics: A Robust Strategy for Identifying Eigenfunctions of Dynamical Operators22
Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort22
Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation22
Base-Pairing and Base-Stacking Contributions to Double-Stranded DNA Formation22
Three Reasons Why Aspartic Acid and Glutamic Acid Sequences Have a Surprisingly Different Influence on Mineralization22
Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches22
Abnormal Dielectric Constant of Nanoconfined Water between Graphene Layers in the Presence of Salt22
Cassie–Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes22
Critical Micelle Concentrations in Surfactant Mixtures and Blends by Simulation22
Machine Learning for Melting Temperature Predictions and Design in Polyhydroxyalkanoate-Based Biopolymers22
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* State21
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations21
Insights into the Protein Functions and Absorption Wavelengths of Microbial Rhodopsins21
Direct Tracking Excited-State Intramolecular Charge Redistribution of Acceptor–Donor–Acceptor Molecule by Means of Femtosecond Stimulated Raman Spectroscopy21
Phase Separation and Correlated Motions in Motorized Genome21
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses21
Revisiting the Effect of the Air–Water Interface of Ultrasonically Atomized Water Microdroplets on H2O2 Formation21
Two-Photon Excited Fluorescence Dynamics in NADH in Water–Methanol Solutions: The Role of Conformation States21
Distinguishing Weak and Strong Hydrogen Bonds in Liquid Water—A Potential of Mean Force-Based Approach21
Protein–Peptide Binding Energetics under Crowded Conditions21
Peptide Self-Assembled Nanocarriers for Cancer Drug Delivery21
A New Force Field for OH for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions21
Single Ice Crystal Growth with Controlled Orientation during Directional Freezing21
Submillisecond Conformational Transitions of Short Single-Stranded DNA Lattices by Photon Correlation Single-Molecule Förster Resonance Energy Transfer21
Small-Angle X-ray Scattering Signatures of Conformational Heterogeneity and Homogeneity of Disordered Protein Ensembles21
Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning21
Role of Strong Localized vs Weak Distributed Interactions in Disordered Protein Phase Separation21
Stressed Lipid Droplets: How Neutral Lipids Relieve Surface Tension and Membrane Expansion Drives Protein Association21
Relationship between Gel Mesh and Particle Size in Determining Nanoparticle Diffusion in Hydrogel Nanocomposites20
Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water20
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
Interfacial, Electroviscous, and Nonlinear Dielectric Effects on Electrokinetics at Highly Charged Surfaces20
Chromophore Orientation-Dependent Photophysical Properties of Pyrene–Naphthalimide Compact Electron Donor–Acceptor Dyads: Electron Transfer and Intersystem Crossing20
Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR20
Shedding Light on the Free Radical Nature of Sulfonated Melanins20
Liquid–Liquid Phase Separation of Peptide/Oligonucleotide Complexes in Crowded Macromolecular Media20
GPU-Accelerated Flexible Molecular Docking20
Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids20
Quantification of Ylide Formation in Phosphonium-Based Ionic Liquids Reacted with CO220
Insights into Structure and Aggregation Behavior of Elastin-like Polypeptide Coacervates: All-Atom Molecular Dynamics Simulations20
Mobile Protons Limit the Stability of Salt Bridges in the Gas Phase: Implications for the Structures of Electrosprayed Protein Ions20
Key Factors Governing Initial Stages of Lipid Droplet Formation20
OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining20
Blind Resolution of Lifetime Components in Individual Pixels of Fluorescence Lifetime Images Using the Phasor Approach20
Dielectric Properties of Water in Charged Nanopores20
Franck–Condon and Herzberg–Teller Signatures in Molecular Absorption and Emission Spectra19
Nuclear Spin Relaxation in Viscous Liquids: Relaxation Stretching of Single-Particle Probes19
Deeper Insights into the Bohart–Adams Model in a Fixed-Bed Column19
Diffusivity and Structure of Room Temperature Ionic Liquid in Various Organic Solvents19
Molecular Mechanisms of Oncogenesis through the Lens of Nucleosomes and Histones19
Protein Dynamics and Enzymatic Catalysis19
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 Simula19
Barrier Crossing Dynamics from Single-Molecule Measurements19
Exciton Delocalization and Scaffold Stability in Bridged Nucleotide-Substituted, DNA Duplex-Templated Cyanine Aggregates19
Quantitative Evidence of Mobile Ion Hopping in Polymerized Ionic Liquids19
Stiffening Effect of the [Bmim][Cl] Ionic Liquid on the Bending Dynamics of DMPC Lipid Vesicles19
Charge Density Gradient Propelled Ultrafast Sweeping Removal of Dropwise Condensates19
Systematic Differences between Current Molecular Dynamics Force Fields To Represent Local Properties of Intrinsically Disordered Proteins19
Surface-Enhanced Raman Spectroscopy as a Tool for Distinguishing Extracellular Vesicles under Autophagic Conditions: A Marker for Disease Diagnostics19
Quantifying Species Populations in Multivalent Borohydride Electrolytes19
Blue-Emitting 2-(2′-Hydroxyphenyl)benzazole Fluorophores by Modulation of Excited-State Intramolecular Proton Transfer: Spectroscopic Studies and Theoretical Calculations19
Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes19
Spin–Orbit Charge-Transfer Intersystem Crossing of Compact Naphthalenediimide-Carbazole Electron-Donor–Acceptor Triads19
Cation–Anion and Anion–CO2 Interactions in Triethyl(octyl)phosphonium Ionic Liquids with Aprotic Heterocyclic Anions (AHAs)19
Human Cancer Cell Membrane-Cloaked Fe3O4 Nanocubes for Homologous Targeting Improvement19
Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecules19
Heterogeneous Orientational Relaxations and Translation–Rotation Decoupling in (Choline Chloride + Urea) Deep Eutectic Solvents: Investigation through Molecular Dynamics Simulations and Dielectric Rel19
Key Differences of the Hydrate Shell Structures of ATP and Mg·ATP Revealed by Terahertz Time-Domain Spectroscopy and Dynamic Light Scattering19
Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex19
Absorption and Circular Dichroism Spectra of Molecular Aggregates With the Full Cumulant Expansion19
Self-growing Hydrogel Particles with Applications for Reservoir Control: Growth Behaviors and Influencing Factors19
Advances in the Spectroscopic and Structural Characterization of Core Light-Harvesting Complexes from Purple Phototrophic Bacteria18
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