Journal of Physical Chemistry B

Papers
(The median citation count of Journal of Physical Chemistry B is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-04-01 to 2025-04-01.)
ArticleCitations
Elevated Fibrinogen Level Reduces Therapeutic Efficiency of AD Drugs: Biophysical Insights into the Interaction of FDA-Approved Cholinesterase Inhibitors with Human Fibrinogen122
Issue Editorial Masthead120
Correction to “Phase Diagram of a Stratum Corneum Lipid Mixture”93
Experimental Evidence of Slow Mode Water in the Vicinity of Poly(ethylene oxide) at Physiological Temperature83
Issue Publication Information82
Issue Editorial Masthead79
Issue Publication Information74
Helicene Structure between DNA and Cyanuric Acid: The Role of Noncovalent Interactions72
Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A2BAR Partial Agonist71
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets69
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline64
Manifestation of Rouse and Entanglement Dynamics in Non-Cross-Linked and Cross-Linked Polymers Studied by Field-Cycling and Multiple Quantum NMR64
Parallel Temperature Replica-Exchange Molecular Dynamics Simulations Capture the Observed Impact of Stapling on Coiled-Coil Conformational Stability62
Issue Editorial Masthead55
Issue Publication Information55
Virtual Special Issue on Machine Learning in Physical Chemistry Volume 255
Entropy of Liquid Water as Predicted by the Two-Phase Thermodynamic Model and Data-Driven Many-Body Potentials51
How to Determine Glass Transition Temperature of Polymer Electrolytes from Molecular Dynamics Simulations50
Deciphering Spectroscopic Signatures of Competing Ca2+ - Peptide Interactions50
Surface Tension of Two Near-Ideal Binary Liquid Mixtures and the Influence of Adjacent Vapors49
Single Particle Dynamics at the Free Surface of Imidazolium-Based Ionic Liquids48
A Molecular View into the Structure and Dynamics of Phase-Separated Chromatin48
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method47
Insights into the Assembly of Peptides Catalyzed by Polysaccharides47
Determination of Structural Factors Contributing to Protection of Zinc Fingers in Estrogen Receptor α through Molecular Dynamic Simulations45
Oscillatory Motion of a Camphor Disk on a Water Phase with an Ionic Liquid Sensitive to Transition Metal Ions45
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 344
Thermal Stability and Photostability of Highly Confined Molecular Nanocomposites43
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell43
Issue Publication Information42
Metastable Amorphous Dispersions of Hydrophobic Naphthalene Compounds Can Be Formed in Water without Stabilizing Agents via the “Ouzo Effect”41
Conformational Stability at Low Temperatures Using Single Protein Nanoaperture Optical Tweezers41
Spectroscopic and Computational Study of ZnCl2–Methanol Low-Melting-Temperature Mixtures41
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations40
Electronic Structure of de Novo Peptide ACC-Hex from First Principles39
Experimental and Thermodynamic Viewpoints on Claims of a Spontaneous H2O2 Formation at the Air–Water Interface39
Synergistic Effect of Hyperactive Antifreeze Protein on Inhibition of Gas-Hydrate Growth by Hydrophobic and Hydrophilic Groups39
Measurement and Theory of Resonance Raman Optical Activity for Gases, Liquids, and Aggregates. What It Tells about Molecules38
Thermal Gradient Infrared Spectroscopy for Diffusion in Polymers38
Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP37
Electrostatic Charges Regulate Chemiluminescence by Electron Transfer at the Liquid–Solid Interface37
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO2 Capture37
How Do Urea and Trimethylamine N-Oxide Influence the Dehydration-Induced Phase Transition of a Lipid Membrane?37
Can Machine Learning Predict the Phase Behavior of Surfactants?37
Nonequilibrium Dynamics of Transient Autoelectrophoresis and Effect of Surface Heterogeneity36
Computational Modeling of the Virucidal Inhibition Mechanism for Broad-Spectrum Antiviral Nanoparticles and HPV16 Capsid Segments36
Issue Editorial Masthead36
A Review of 2022 and a Look at 202336
Issue Editorial Masthead35
Cage Dynamics-Mediated High Ionic Transport in Li-O2 Batteries with a Hybrid Aprotic Electrolyte: LiTFSI, Sulfolane, and N,N-Dimethylacetamide35
Influence of TMAO and Pressure on the Folding Equilibrium of TrpCage35
Discrimination and Translocation of Charged Proteinogenic Amino Acids through a Single-Walled Carbon Nanotube34
Issue Publication Information34
Resonant Soft X-ray Scattering Reveals the Distribution of Dopants in Semicrystalline Conjugated Polymers34
Stability of Engineered Ferritin Nanovaccines Investigated by Combined Molecular Simulation and Experiments34
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers34
Issue Editorial Masthead33
Issue Publication Information33
Autobiography of Doros N. Theodorou33
Critical Role of Layer Thickness in Frontal Polymerization33
Comparison and Possible Binding Orientations of SARS-CoV-2 Spike N-Terminal Domain for Gangliosides GM3 and GM133
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair32
A Roadmap of Responses to Asymmetry Stress in Lipid Membranes32
Predicting Carbonic Anhydrase Binding Affinity: Insights from QM Cluster Models32
Issue Publication Information32
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling32
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation32
Temperature and Deformation-Induced Changes in the Mechanical Properties of the Amorphous Regions of Semicrystalline Polypropylene32
Issue Publication Information32
Molecular Insight into the Ionic Conduction of Quaternary Ammonium and Phosphonium Cation-Based Ionic Liquids Using Dielectric and Spectroscopy Analyses31
Correction to “Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study”31
Issue Publication Information31
Ion–Ion Structural Correlation and Dynamics of Water in Aqueous NaCl Solutions with a Wide Range of Concentrations31
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Issue Editorial Masthead30
Probing the Internal Dynamics and Shape of Simple Peptides in Urea, Guanidinium Hydrochloride, and Proline Solutions with Time-Resolved Fluorescence Anisotropy and Atomistic Cosolvent Simulations30
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Issue Editorial Masthead30
Photophysical Properties of Noncanonical Amino Acid 7-Fluorotryptophan Sharply Different from Those of Canonical Derivative Tryptophan: Spectroscopic and Quantum Chemical Calculations30
Issue Publication Information30
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions29
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes29
Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticle Loading with Molecular Dynamics Simulations and Machine Learning29
Stochastic Kinetic Treatment of Protein Aggregation and the Effects of Macromolecular Crowding29
Impact of the Force Field on the Calculation of Density and Surface Tension of Epoxy–Resins29
Molecular Insights into the Inhibition and Disaggregation Effects of EGCG on Aβ40 and Aβ42 Cofibrillation29
Conformations and Solvation of Synthetic Polymers in Water by Generalized Born Implicit-Solvent Molecular Dynamics Simulations: Stereoisomers of Poly(acrylic acid) and Poly(methacrylic acid)29
Effect of Lithium-Ion on the Structural Organization of Monocationic and Dicationic Ionic Liquids29
Ionizable Cationic Lipids and Helper Lipids Synergistically Contribute to RNA Packing and Protection in Lipid-Based Nanomaterials29
Theoretical Basis for Refractive Index Changes Resulting from Solution Phase Molecular Interaction28
Experimental Investigation on Electrical Conductivity Variation of Carnosine and Zinc Chloride Aqueous Solutions under Microwave Irradiation28
Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization Mechanism28
Molecular Dynamics Simulations on Heat Transport of Nanoconfined Water under Electric Fields: Effect of Nanochannel Size28
Issue Editorial Masthead27
ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents27
Protein Preferential Solvation in (Sucralose + Water) Mixtures27
Rigidity and Superfast Signal Propagation in Fluids and Solids in Non-Equilibrium Steady States27
Constrained Layer Assignment for the Protein Burial Folding Code Accounting for Chain Connectivity27
A Revisit to Turnover Kinetics of IndividualEscherichia coliβ-Galactosidase Molecules27
Solvation Effects on Polarizability of Aromatic Fluids26
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Issue Editorial Masthead26
Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature26
Virtual Special Issue on Machine Learning in Physical Chemistry, Volume 2 ─ Call for Papers26
Issue Editorial Masthead26
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Retinal–Carotenoid Interactions in a Sodium-Ion-Pumping Rhodopsin: Implications on Oligomerization and Thermal Stability26
Issue Editorial Masthead26
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Autobiography of W. E. (William Esco) Moerner25
Issue Editorial Masthead25
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Tribute to W. E. Moerner25
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50 and 100 Years Ago in The Journal of Physical Chemistry24
Issue Editorial Masthead24
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Unraveling a Conserved Conformation of the FG Loop upon the Binding of Natural Ligands to the Human and Murine PD124
Molecular Mechanism Exploration of Potent Fluorinated PI3K Inhibitors with a Triazine Scaffold: Unveiling the Unusual Synergistic Effect of Pyridine-to-Pyrimidine Ring Interconversion and CF324
Issue Editorial Masthead24
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Neat and Aqueous Polyelectrolytes under a Steady-Shear Flow24
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Issue Editorial Masthead23
Virtual Issue on Protein Crowding and Stability23
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Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor23
Issue Editorial Masthead23
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Comprehensive Evaluation of Models for Ammonia Binding to the Oxygen Evolving Complex of Photosystem II23
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Issue Editorial Masthead23
Enhancing Opioid Bioactivity Predictions through Integration of Ligand-Based and Structure-Based Drug Discovery Strategies with Transfer and Deep Learning Techniques22
Structural and Dynamical Differences in the Spike Protein RBD in the SARS-CoV-2 Variants B.1.1.7 and B.1.35122
Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug22
Enhanced Fluorescence by Inter/Intramolecular Hydrogen Bonding in Si-Substituted Coumarins22
Effects of Externally Applied Electric Fields on the Manipulation of Solvated-Chignolin Folding: Static- versus Alternating-Field Dichotomy at Play22
Understanding the Heat Transfer Performance of Zeolitic Imidazolate Frameworks upon Gas Adsorption by Molecular Dynamics Simulations22
Behavior of Water Near Multimodal Chromatography Ligands and Its Consequences for Modulating Protein–Ligand Interactions22
Comprehensive Machine Learning Prediction of Extensive Enzymatic Reactions22
Understanding the Molecular Mechanism of Anesthesia: Effect of General Anesthetics and Structurally Similar Non-Anesthetics on the Properties of Lipid Membranes22
Unraveling Copper Exchange in the Atox1-Cu(I)-Mnk1 Heterodimer: A Simulation Approach22
Molecular Dynamics Assessment of Doxorubicin Adsorption on Surface-Modified Boron Nitride Nanotubes (BNNTs)22
Recent Advances in Membrane Protein Simulations22
Multifractality in Surface Potential for Cancer Diagnosis22
Facilitation of Hydrate Dissociation and Structural Evolution by Major Marine Anions under Static Electric Fields22
TABI-PB 2.0: An Improved Version of the Treecode-Accelerated Boundary Integral Poisson-Boltzmann Solver22
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations22
Modeling the Simultaneous Transport of Multiple Cryoprotectants into Articular Cartilage Using a Triphasic Model22
Water Dynamics in Dextran-Based Hydrogel Micro/Nanoparticles Studied by NMR Diffusometry and Relaxometry22
Tribute to José N. Onuchic22
Interactions of Curcumin’s Degradation Products with the Aβ42 Dimer: A Computational Study21
Cooperative Membrane Binding of HIV-1 Matrix Proteins21
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System21
Targeting Mycobacterium tuberculosis Parallel G-Quadruplex Motifs with Aminoglycosides Neomycin and Streptomycin: Spectroscopic and Calorimetric Aspects21
Issue Publication Information21
Interactions of Crosslinked Polyacrylic Acid Polyelectrolyte Gels with Nonionic and Ionic Surfactants21
Water Droplet and Its Contact Line Characteristics on Hydrophobic and Hydrophilic Surfaces: A Molecular Dynamics Simulation Approach21
Hybrid Virtual Screening Approach to Predict Novel Natural Compounds against HIV-1 CCR521
Halogenated Cholesterol Alters the Phase Behavior of Ternary Lipid Membranes21
Inhibition and Degradation of Amyloid Beta Fibrils by Peptide Inhibitors21
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Noncovalent Interactions Define Global Properties of HTPB Isomers21
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Solvent-Assisted Li-Ion Transport and Structural Heterogeneity in Fluorinated Battery Electrolytes21
Single-Site Local-Density Potentials for the Mesoscopic Representation of Water Based on the SAFT-VR Mie Equation of State21
Effect of Surface Nanopatterning on Slip: The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces21
Stability Analysis of a Multicomponent Vapor–Gas Bubble in Contact with a Liquid–Gas Solution20
Stages of OCP–FRP Interactions in the Regulation of Photoprotection in Cyanobacteria, Part 2: Small-Angle Neutron Scattering with Partial Deuteration20
Mean-Field Caging in a Random Lorentz Gas20
Issue Editorial Masthead20
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups20
Influence of Substrate Hydrophilicity on Structural Properties of Supported Lipid Systems on Graphene, Graphene Oxides, and Silica20
Membrane Permeability of Modified Butyltriphenylphosphonium Cations20
Metal–Ligand Interface and Internal Structure of Ultrasmall Silver Nanoparticles (2 nm)20
Stationary and Time-Dependent Carbon Monoxide Stretching Mode Features in Carboxy Myoglobin: A Theoretical–Computational Reappraisal20
Issue Editorial Masthead20
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates20
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size20
Structural Models of Human Norepinephrine Transporter Ensemble Reveal the Allosteric Sites and Ligand-Binding Mechanism20
Advances in the Spectroscopic and Structural Characterization of Core Light-Harvesting Complexes from Purple Phototrophic Bacteria20
Photon Energy-Dependent Ultrafast Exciton Transfer in Chlorosomes of Chlorobium tepidum and the Role of Supramolecular Dynamics20
Effect of Protonation on Optical and Electrochemical Properties of Thiophene–Phenylene-Based Schiff Bases with Alkoxy Side Groups20
Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers20
Complex Formation and Dissociation Dynamics on Amorphous Silica Surfaces19
Finite-Size Effects and Optimal System Sizes in Simulations of Surfactant Micelle Self-Assembly19
Analytical Calculation of the Elastic Moduli of Self-Assembled Liquid-Crystalline Bilayer Membranes19
Structural Dynamics from NMR Relaxation by SRLS Analysis: Local Geometry, Potential Energy Landscapes, and Spectral Densities19
Structural Transitions at the Water/Oil Interface by Ionic-Liquid-like Surfactant, 1-Butyl-3-methylimidazolium Dioctyl Sulfosuccinate: Measurements and Mechanism19
First-Principles Simulations of CuCl in High-Temperature Water Vapor19
Modulation of Nanoparticle Diffusion by Surface Ligand Length and Charge: Analysis with Molecular Dynamics Simulations19
Molecular Mechanism of the Intercalation of the SOX-4 Protein into DNA Inducing Bends and Kinks19
Issue Publication Information19
CATCH Peptides Coassemble into Structurally Heterogeneous β-Sheet Nanofibers with Little Preference to β-Strand Alignment19
The Non-native Disulfide-Bond-Containing Landscape Orthogonal to the Oxidative Protein-Folding Trajectory: A Necessary Evil?19
Effects of Ionic Liquids on Aqueous Urea Solutions: Insights into the Ionic Liquid-Assisted Protein Renaturation19
pH-Dependent PdS3 Site in α3DIV Revealed by Single-Molecule Force Spectroscopy19
Molecular Insights into Phosphorylation-Induced Allosteric Conformational Changes in a β2-Adrenergic Receptor19
Thermodynamic and Kinetic Studies on the Conversion of Solvent-Shared to Contact Ion Pairs in Sparingly Soluble MF2 (M = Mg2+ and Ca2+) Aqueous Solutions: Implications19
Revealing Differential Interaction Forces during Nanopore DNA Sequencing19
Quantum Sensing of Electron Transfer Pathways in Natural Photosynthesis Using Time-Resolved High-Field Electron Paramagnetic Resonance/Electron–Nuclear Double Resonance Spectroscopy19
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses19
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study19
Single-Molecule Fluorescence Spectroscopy of Phase-Separated 10,12-Pentacosadynoic Acid Films19
Tryptophan as a Template for Development of Visible Fluorescent Amino Acids19
HYSCORE and QM/MM Studies of Second Sphere Variants of the Type 1 Copper Site in Azurin: Influence of Mutations on the Hyperfine Couplings of Remote Nitrogens19
Error-Correction Method for High-Throughput Sizing of Nanoscale Vesicles with Single-Molecule Localization Microscopy19
Investigation of the Recovery Stroke and ATP Hydrolysis and Changes Caused Due to the Cardiomyopathic Point Mutations in Human Cardiac β Myosin19
Triple-Color STED Nanoscopy: Sampling Absorption Spectra Differences for Efficient Linear Species Unmixing19
Methane Clathrate Formation is Catalyzed and Kinetically Inhibited by the Same Molecule: Two Facets of Methanol19
Photogenerated Radical Pair between Flavin and a Tryptophan-Containing Transmembrane-Type Peptide in a Large Unilamellar Vesicle19
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly19
Modified Smoluchowski Rate Equations for Aggregation and Fragmentation in Finite Systems19
Testing the Limitations of MD-Based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case19
Multivalent Diffusive Transport18
Behavior of Long-Chain Hydrocarbons at High Pressures and Temperatures18
Transformation of Lipid Vesicles into Micelles by Adding Nonionic Surfactants: Elucidating the Structural Pathway and the Intermediate Structures18
Protein Electrostatics Investigated through Paramagnetic NMR for Nonpolar Groups18
Do Electrostatics Control the Diffusive Dynamics of Solitary Water? NMR and MD Studies of Water Translation and Rotation in Dipolar and Ionic Solvents18
Dynamic and Equilibrium Contribution of Nematic Order in Wetting and Contact Angles18
Distinguishing between the Electrostatic Effects and Explicit Ion Interactions in a Stark Probe18
Stressed Lipid Droplets: How Neutral Lipids Relieve Surface Tension and Membrane Expansion Drives Protein Association18
New Rofecoxib-Based Mechanochromic Luminescent Materials and Investigations on Their Aggregation-Induced Emission, Acidochromism, and LD-Specific Bioimaging18
Selective Recognition of Phosphatidylinositol Phosphate Receptors by C-Terminal Tail of Mitotic Kinesin-like Protein 2 (MKlp2)18
DSC and FCS Studies Reveal the Mechanism of Thermal and Chemical Unfolding of CIA17, a Polydisperse Oligomeric Protein from Coccinia Indica18
Photoinduced Cascading Charge Transfer in Perylene Bisimide-Based Triads18
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations18
Field-Dependent Dehydration and Optimal Ionic Escape Paths for C2N Membranes18
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks18
Role of Spatially Correlated Fluctuations in Photosynthetic Excitation Energy Transfer with an Equilibrium and a Nonequilibrium Initial Bath18
Surface Structure of Alkyl/Fluoroalkylimidazolium Ionic–Liquid Mixtures18
Properties of Hydrogen-Bonded Networks in Ethanol–Water Liquid Mixtures as a Function of Temperature: Diffraction Experiments and Computer Simulations18
Models of the Three-Component Bilayer of Stratum Corneum: A Molecular Simulation Study18
Spatiotemporal Heterogeneity of De Novo Lipogenesis in Fixed and Living Single Cells18
Anionic Polyelectrolyte-Induced Aggregation of Basic Orange 21: A Clue toward Metachromasia18
Effects of Salt Concentration on the Water and Ion Self-Diffusion Coefficients of a Model Aqueous Sodium-Ion Battery Electrolyte18
Direct Measurement of Polymer-Chain-End-to-End Distances by Using RAFT Chain Transfer Agent as the FRET Acceptor18
Molecular Dynamics Simulations of the Vapor–Liquid Equilibria in CO2/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures18
Orientation Distribution of Molecules in a Smectic Liquid Crystal with a Distorted Director Geometry18
Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model18
Effective Na+-Binding Ability and Molecular Assembly of an Alkylamide-Substituted Penta(ethylene)glycol Derivative18
Eu3+ Concentration Effects in Phosphate Glasses: An Experimental Study Linking Structural, Thermal, and Optical Properties18
Singlet Fission Dynamics of Colloidal Nanoparticles of a Perylenediimide Derivative in Solutions18
Structural-Based Modeling in Protein Engineering. A Must Do18
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