Journal of Physical Chemistry B

Papers
(The TQCC of Journal of Physical Chemistry B is 8. 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 2020-03-01 to 2024-03-01.)
ArticleCitations
Ion-Induced PIP2 Clustering with Martini3: Modification of Phosphate–Ion Interactions and Comparison with CHARMM36154284082
Quantifying Fluorescence Lifetime Responsiveness of Environment-Sensitive Probes for Membrane Fluidity Measurements154284082
Developing a Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein Model in a Viral Membrane225
Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations124
Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?106
Emerging Ionic Soft Materials Based on Deep Eutectic Solvents105
Unraveling Molecular Interactions in Liquid–Liquid Phase Separation of Disordered Proteins by Atomistic Simulations99
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics93
Polariton-Mediated Electron Transfer via Cavity Quantum Electrodynamics88
Microstructure of Deep Eutectic Solvents: Current Understanding and Challenges88
Structural Basis of the Potential Binding Mechanism of Remdesivir to SARS-CoV-2 RNA-Dependent RNA Polymerase88
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline82
Mechanisms of Airborne Infection via Evaporating and Sedimenting Droplets Produced by Speaking80
Discovery of Self-Assembling π-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation73
A Data-Driven Hydrophobicity Scale for Predicting Liquid–Liquid Phase Separation of Proteins69
Remdesivir Strongly Binds to Both RNA-Dependent RNA Polymerase and Main Protease of SARS-CoV-2: Evidence from Molecular Simulations69
Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?68
Dynamic Network Modeling of Allosteric Interactions and Communication Pathways in the SARS-CoV-2 Spike Trimer Mutants: Differential Modulation of Conformational Landscapes and Signal Transmission via 66
Polymers with Dynamic Bonds: Adaptive Functional Materials for a Sustainable Future66
Antiviral Peptides as Promising Therapeutics against SARS-CoV-264
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods61
Integrated Biophysical Modeling of the SARS-CoV-2 Spike Protein Binding and Allosteric Interactions with Antibodies60
Accelerating COVID-19 Research Using Molecular Dynamics Simulation54
Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations54
Frustration in Fuzzy Protein Complexes Leads to Interaction Versatility52
AlphaFold, Artificial Intelligence (AI), and Allostery52
Efficient and Accurate Simulations of Vibrational and Electronic Spectra with Symmetry-Preserving Neural Network Models for Tensorial Properties50
Protein Stability in TMAO and Mixed Urea–TMAO Solutions50
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies50
Introducing Memory in Coarse-Grained Molecular Simulations50
New Insights into the Excited State Dynamics of Quinoline–Pyrazole Isomerism49
Insights into the Polyhexamethylene Biguanide (PHMB) Mechanism of Action on Bacterial Membrane and DNA: A Molecular Dynamics Study49
Universal and Nonuniversal Aspects of Electrostatics in Aqueous Nanoconfinement47
Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties47
Critical Differences between the Binding Features of the Spike Proteins of SARS-CoV-2 and SARS-CoV46
Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in Solution46
Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations46
Macromolecular Crowding: How Shape and Interactions Affect Diffusion45
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory44
Prediction of Amphiphilic Cell-Penetrating Peptide Building Blocks from Protein-Derived Amino Acid Sequences for Engineering of Drug Delivery Nanoassemblies44
Biophysics of Phase Separation of Disordered Proteins Is Governed by Balance between Short- And Long-Range Interactions43
Exciton Delocalization in Indolenine Squaraine Aggregates Templated by DNA Holliday Junction Scaffolds43
Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents Aided Extraction of Nitenpyram from an Aqueous Environment42
Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity42
On Calculating the Bending Modulus of Lipid Bilayer Membranes from Buckling Simulations41
Temperature-Responsive Peptide–Nucleotide Coacervates41
Effect of Buffer on Protein Stability in Aqueous Solutions: A Simple Protein Aggregation Model40
Effect of Water on a Hydrophobic Deep Eutectic Solvent40
Revealing Structural Changes at Glass Transition via Radial Distribution Functions40
Critical Interactions Between the SARS-CoV-2 Spike Glycoprotein and the Human ACE2 Receptor39
UMAP as a Dimensionality Reduction Tool for Molecular Dynamics Simulations of Biomacromolecules: A Comparison Study39
Refining All-Atom Protein Force Fields for Polar-Rich, Prion-like, Low-Complexity Intrinsically Disordered Proteins39
Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids39
Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape38
Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl38
Analytical Theory for Sequence-Specific Binary Fuzzy Complexes of Charged Intrinsically Disordered Proteins38
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials38
Temperature-Dependent Spectroscopic Ellipsometry of Thin Polymer Films38
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step37
Computational Design of 25-mer Peptide Binders of SARS-CoV-237
Shape-Dependent Macromolecular Crowding on the Thermodynamics and Microsecond Conformational Dynamics of Protein Unfolding Revealed at the Single-Molecule Level37
Protein Phase Separation Arising from Intrinsic Disorder: First-Principles to Bespoke Applications36
Ionic Surfactants at Air/Water and Oil/Water Interfaces: A Comparison Based on Molecular Dynamics Simulations35
Effects of Solvent Polarity on Li-ion Diffusion in Polymer Electrolytes: An All-Atom Molecular Dynamics Study with Charge Scaling35
Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids35
Lipase and Water in a Deep Eutectic Solvent: Molecular Dynamics and Experimental Studies of the Effects of Water-In-Deep Eutectic Solvents on Lipase Stability35
Coarse-Graining Organic Semiconductors: The Path to Multiscale Design35
Full-Spectrum High-Resolution Modeling of the Dielectric Function of Water34
Structure–Function Properties in Disordered Condensates34
Sequence-Controlled Adhesion and Microemulsification in a Two-Phase System of DNA Liquid Droplets34
Predicting Crystallization Tendency of Polymers Using Multifidelity Information Fusion and Machine Learning33
Remarkable Levels of 15N Polarization Delivered through SABRE into Unlabeled Pyridine, Pyrazine, or Metronidazole Enable Single Scan NMR Quantification at the mM Level33
From Salt in Solution to Solely Ions: Solvation of Methyl Viologen in Deep Eutectic Solvents and Ionic Liquids33
Revealing the Inhibition Mechanism of RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 by Remdesivir and Nucleotide Analogues: A Molecular Dynamics Simulation Study33
Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures33
Shape-Changing Bottlebrush Polymers33
Molecular Dynamics Simulations Based on Newly Developed Force Field Parameters for Cu2+ Spin Labels Provide Insights into Double-Histidine-Based Double Electron–Electron Resonance32
Modeling and Simulation of the Aggregation and the Structural and Mechanical Properties of Silica Aerogels32
Transferable Ion Force Fields in Water from a Simultaneous Optimization of Ion Solvation and Ion–Ion Interaction32
Clustering-Triggered Emission and Luminescence Regulation by Molecular Arrangement of Nonaromatic Polyamide-632
Quantifying Protein–Protein Interactions in Molecular Simulations32
Potential of a Natural Deep Eutectic Solvent, Glyceline, in the Thermal Stability of the Trp-Cage Mini-protein32
Advances in the Structural Design of Polyelectrolyte Complex Micelles31
Solvation Dynamics of Wet Ethaline: Water is the Magic Component31
Vibrationally Assisted Direct Intersystem Crossing between the Same Charge-Transfer States for Thermally Activated Delayed Fluorescence: Analysis by Marcus–Hush Theory Including Reorganization Energy31
Binding of SARS-CoV-2 Fusion Peptide to Host Endosome and Plasma Membrane30
The Dynamism of Intrinsically Disordered Proteins: Binding-Induced Folding, Amyloid Formation, and Phase Separation30
Tau R3–R4 Domain Dimer of the Wild Type and Phosphorylated Ser356 Sequences. I. In Solution by Atomistic Simulations30
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations30
Structural Comparison between Sucrose and Trehalose in Aqueous Solution30
Insulin Dissociates by Diverse Mechanisms of Coupled Unfolding and Unbinding30
Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics30
Mechanism of Inward Proton Transport in an Antarctic Microbial Rhodopsin29
Electrodeposition of ZnNi Alloys from Choline Chloride/Ethylene Glycol Deep Eutectic Solvent and Pure Ethylene Glycol for Corrosion Protection29
Structural and Dynamical Differences in the Spike Protein RBD in the SARS-CoV-2 Variants B.1.1.7 and B.1.35129
Impedance Spectroscopy Dynamics of Biological Neural Elements: From Memristors to Neurons and Synapses29
Folding Kinetics of G-Quadruplexes: Duplex Stem Loops Drive and Accelerate G-Quadruplex Folding29
Pressure and Temperature Phase Diagram for Liquid–Liquid Phase Separation of the RNA-Binding Protein Fused in Sarcoma29
pH-Induced Changes in Polypeptide Conformation: Force-Field Comparison with Experimental Validation29
Prediction of Lattice Constant of A2XY6 Cubic Crystals Using Gene Expression Programming29
Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids29
Do Deep Eutectic Solvents Form Uniform Mixtures Beyond Molecular Microheterogeneities?29
Molecular Investigation of Mechanical Properties and Fracture Behavior of Graphene Aerogel29
Promoting Effect of Common Marine Cations on Hydrate Dissociation and Structural Evolution under a Static Electric Field29
Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms29
Postmodification via Thiol-Click Chemistry Yields Hydrophilic Trityl-Nitroxide Biradicals for Biomolecular High-Field Dynamic Nuclear Polarization28
MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids28
Bulk and Interfacial Properties of the Decane + Water System in the Presence of Methane, Carbon Dioxide, and Their Mixture28
Gibbsian Surface Thermodynamics28
Molecular Understanding of Homogeneous Nucleation of CO2 Hydrates Using Transition Path Sampling28
How Pure and Hydrated Reline Deep Eutectic Solvents Affect the Conformation and Stability of Lysozyme: Insights from Atomistic Molecular Dynamics Simulations28
Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation28
Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations28
RNAPosers: Machine Learning Classifiers for Ribonucleic Acid–Ligand Poses28
Nanomolar Pulse Dipolar EPR Spectroscopy in Proteins: CuII–CuII and Nitroxide–Nitroxide Cases28
Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF4/Sulfone Solutions28
Strong Concentration Enhancement of Molecules at the Interface of Aqueous Microdroplets28
Near-Quantitative Triplet State Population via Ultrafast Intersystem Crossing in Perbromoperylenediimide27
Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates27
Modern Kinetics and Mechanism of Protein Folding: A Retrospective27
Excited-State Lifetimes of DNA-Templated Cyanine Dimer, Trimer, and Tetramer Aggregates: The Role of Exciton Delocalization, Dye Separation, and DNA Heterogeneity27
Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy27
Benchmarking of Molecular Dynamics Force Fields for Solid–Liquid and Solid–Solid Phase Transitions in Alkanes27
Understanding The Role of Reline, a Natural DES, on Temperature-Induced Conformational Changes of C-Kit G-Quadruplex DNA: A Molecular Dynamics Study27
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures27
NMR Relaxometry and Diffusometry Analysis of Dynamics in Ionic Liquids and Ionogels for Use in Lithium-Ion Batteries27
Elucidating the Physicochemical Basis of the Glass Transition Temperature in Linear Polyurethane Elastomers with Machine Learning27
Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics26
Characterization of the Binding Properties of Sorafenib to c-MYC G-Quadruplexes: Evidence for Screening Potential Ligands26
Modification of AFLC Physical Properties by Doping with BaTiO3 Particles26
Distinct Solvation Structures of CO2 and SO2 in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations26
Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Enterobacterial Common Antigen26
A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly26
Confinement in Nanodiscs Anisotropically Modifies Lipid Bilayer Elastic Properties26
Morphology Modulation of Ionic Surfactant Micelles in Ternary Deep Eutectic Solvents26
A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids26
Theoretical Evaluation of DNA Genotoxicity of Graphene Quantum Dots: A Combination of Density Functional Theory and Molecular Dynamics Simulations26
On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations26
Nonsymmetrical Dynamics of the HBV Capsid Assembly and Disassembly Evidenced by Their Transient Species26
Exploring the Allosteric Territory of Protein Function26
Ozark Graphene Nanopore for Efficient Water Desalination26
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide–Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment26
All-Mode Quantum–Classical Path Integral Simulation of Bacteriochlorophyll Dimer Exciton-Vibration Dynamics25
Delocalized Two-Exciton States in DNA Scaffolded Cyanine Dimers25
Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity25
Characterizing the Brownian Diffusion of Nanocolloids and Molecular Solutions: Diffusion-Ordered NMR Spectroscopy vs Dynamic Light Scattering25
Fabrication and Electric Field-Driven Active Propulsion of Patchy Microellipsoids25
COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence25
How Does Addition of Lithium Salt Influence the Structure and Dynamics of Choline Chloride-Based Deep Eutectic Solvents?25
Unifying the Contrasting Mechanisms of Protein-Stabilizing Osmolytes25
Molecular Mechanism of Crystalline-to-Amorphous Conversion of Pharmaceutical Solids from 19F Magic Angle Spinning NMR25
Generating a Machine-Learned Equation of State for Fluid Properties25
SARS-CoV-2 Omicron Variant Binds to Human Cells More Strongly than the Wild Type: Evidence from Molecular Dynamics Simulation25
Liquefying Compounds by Forming Deep Eutectic Solvents: A Case Study for Organic Acids and Alcohols25
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations25
Origin of Unusual Acidity and Li+ Diffusivity in a Series of Water-in-Salt Electrolytes25
Theoretical Insight on the Biosensing Applications of 2D Materials25
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes25
Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models24
A Simple Explicit-Solvent Model of Polyampholyte Phase Behaviors and Its Ramifications for Dielectric Effects in Biomolecular Condensates24
Nonmonotonic Influence of Size of Quaternary Ammonium Countercations on Micromorphology, Polarization, and Electroresponse of Anionic Poly(ionic liquid)s24
Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning24
Electrostatic Interactions Explain the Higher Binding Affinity of the CR3022 Antibody for SARS-CoV-2 than the 4A8 Antibody24
The Photoactive Excited State of the B12-Based Photoreceptor CarH24
Solvent Effects and Aggregation Phenomena Studied by Vibrational Optical Activity and Molecular Dynamics: The Case of Pantolactone24
Thermodynamic and Kinetic Studies of the Radical Scavenging Behavior of Hydralazine and Dihydralazine: Theoretical Insights24
Synthesis of Porous and Highly Crystallinity Vanadium Phosphorus Oxide Catalysts by Multifunctional Biomass-Based Deep Eutectic Solvents24
Cavitand Complexes in Aqueous Solution: Collaborative Experimental and Computational Studies of the Wetting, Assembly, and Function of Nanoscopic Bowls in Water24
Geometries and Terahertz Motions Driving Quintet Multiexcitons and Ultimate Triplet–Triplet Dissociations via the Intramolecular Singlet Fissions24
Copper Electrodeposition from Deep Eutectic Solvents—Voltammetric Studies Providing Insights into the Role of Substrate: Platinum vs Glassy Carbon24
Chelation-Induced Reversal of Negative Cation Transference Number in Ionic Liquid Electrolytes24
Characterization of Bulk Nanobubbles Formed by Using a Porous Alumina Film with Ordered Nanopores24
Direct Observation of Cholesterol Dimers and Tetramers in Lipid Bilayers24
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds24
Molecular Structure of Sphingomyelin in Fluid Phase Bilayers Determined by the Joint Analysis of Small-Angle Neutron and X-ray Scattering Data24
Toward Understanding Bacterial Ice Nucleation24
Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions24
Single-Molecule Localization Microscopy of 3D Orientation and Anisotropic Wobble Using a Polarized Vortex Point Spread Function23
Mechanistic Insight into pH-Dependent Luminol Chemiluminescence in Aqueous Solution23
Thermodynamic Dissection of the Intercalation Binding Process of Doxorubicin to dsDNA with Implications of Ionic and Solvent Effects23
Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics23
Complex Roles of PsbS and Xanthophylls in the Regulation of Nonphotochemical Quenching in Arabidopsis thaliana under Fluctuating Light23
Ion Specific Effects on the Stability of Halloysite Nanotube Colloids—Inorganic Salts versus Ionic Liquids23
An Active Site Inhibitor Induces Conformational Penalties for ACE2 Recognition by the Spike Protein of SARS-CoV-223
Presence of a SARS-CoV-2 Protein Enhances Amyloid Formation of Serum Amyloid A23
Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions23
Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells23
Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study23
Brillouin Spectroscopy as a Suitable Technique for the Determination of the Eutectic Composition in Mixtures of Choline Chloride and Water23
Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields22
Cholesterol Alters the Orientation and Activity of the Influenza Virus M2 Amphipathic Helix in the Membrane22
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures22
Interfacial Dynamics in Lipid Membranes: The Effects of Headgroup Structures22
Transport Properties of Ionic Liquid and Sodium Salt Mixtures for Sodium-Ion Battery Electrolytes from Molecular Dynamics Simulation with a Self-Consistent Atomic Charge Determination22
Structural Evolution of Macromolecular Chain During Pre-imidization Process and Its Effects on Polyimide Film Properties22
Critical Role of Confinement in the NMR Surface Relaxation and Diffusion of n-Heptane in a Polymer Matrix Revealed by MD Simulations22
Blend Miscibility of Poly(ethylene terephthalate) and Aromatic Polyesters from Salicylic Acid22
Role of Viscosity in Deviations from the Nernst–Einstein Relation22
Discovering Protein Conformational Flexibility through Artificial-Intelligence-Aided Molecular Dynamics22
Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra22
Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data22
Elucidating the 1H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models22
A Unified De Novo Approach for Predicting the Structures of Ordered and Disordered Proteins22
Impact of Silane Monolayers on the Adsorption of Streptavidin on Silica and Its Subsequent Interactions with Biotin: Molecular Dynamics and Steered Molecular Dynamics Simulations22
Energetics of Base–Acid Pairs for the Design of High-Temperature Fuel Cell Polymer Electrolytes22
Rate Prediction for Homogeneous Nucleation of Methane Hydrate at Moderate Supersaturation Using Transition Interface Sampling22
Mechanistic Insights into the Co-Aggregation of Aβ and hIAPP: An All-Atom Molecular Dynamic Study22
Structure-Dependent Electron Transfer Rates for Dihydrophenazine, Phenoxazine, and Phenothiazine Photoredox Catalysts Employed in Atom Transfer Radical Polymerization22
Symmetric and Asymmetric Push–Pull Conjugates: Significance of Pull Group Strength on Charge Transfer and Separation22
Structural Dynamics of a Protein Domain Relevant to the Water-Oxidizing Complex in Photosystem II as Visualized by High-Speed Atomic Force Microscopy22
Rapid-Scan Time-Resolved ATR-FTIR Study on the Photoassembly of the Water-Oxidizing Mn4CaO5 Cluster in Photosystem II21
Modeling of Peptides with Classical and Novel Machine Learning Force Fields: A Comparison21
Impact of Boundary Heat Losses on Frontal Polymerization21
Exploring the Minimum-Energy Pathways and Free-Energy Profiles of Enzymatic Reactions with QM/MM Calculations21
Dual Resolution Membrane Simulations Using Virtual Sites21
Mechanistic Insights on ATP’s Role as a Hydrotrope21
Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations21
Molecular Structure of the Surface-Immobilized Super Uranyl Binding Protein21
Mechanism of Gold–Silver Alloy Nanoparticle Formation by Laser Coreduction of Gold and Silver Ions in Solution21
Single Ice Crystal Growth with Controlled Orientation during Directional Freezing21
Cleavage-Resistant Protein Labeling With Hydrophilic Trityl Enables Distance Measurements In-Cell21
Role of Cholesterol on Binding of Amyloid Fibrils to Lipid Bilayers21
Ambient Room Temperature Phosphorescence and Thermally Activated Delayed Fluorescence from a Core-Substituted Pyromellitic Diimide Derivative21
Myelin-Associated MAL and PLP Are Unusual among Multipass Transmembrane Proteins in Preferring Ordered Membrane Domains21
Integrated Variational Approach to Conformational Dynamics: A Robust Strategy for Identifying Eigenfunctions of Dynamical Operators21
Stimuli Responsive Confinement of a Molecular Rotor Based BODIPY Dye inside a Cucurbit[7]uril Nanocavity21
Effects of Surfactant Charge and Molecular Structure on Wettability Alteration of Calcite: Insights from Molecular Dynamics Simulations21
Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks21
Self-Association in EO–BO–EO Triblock Copolymers as a Nanocarrier Template for Sustainable Release of Anticancer Drugs21
Spiro Rhodamine-Perylene Compact Electron Donor–Acceptor Dyads: Conformation Restriction, Charge Separation, and Spin–Orbit Charge Transfer Intersystem Crossing21
Deciphering the Allosteric Process of the Phaeodactylum tricornutum Aureochrome 1a LOV Domain21
Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?21
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
TLmutation: Predicting the Effects of Mutations Using Transfer Learning20
Computational Studies of Lipid Droplets20
Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP120
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses20
Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions20
Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables20
Lipid-Raft-Mediated Direct Cytosolic Delivery of Polymer-Coated Soft Nanoparticles20
Liquid–Liquid Phase Separation of Short Histidine- and Tyrosine-Rich Peptides: Sequence Specificity and Molecular Topology20
Surface Charge Density in Electrical Double Layer Capacitors with Nanoscale Cathode–Anode Separation20
Microscopic Understanding of the Effect of Ionic Liquid on Protein from Molecular Simulation Studies20
Molecular Modeling and Simulation of Polymer Nanocomposites with Nanorod Fillers20
Experimental and Simulation Study of the Solvent Effects on the Intrinsic Properties of Spherical Lignin Nanoparticles20
Neuropeptides: Roles and Activities as Metal Chelators in Neurodegenerative Diseases20
Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning20
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations20
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration20
Transfer Matrix Model of pH Effects in Polymeric Complex Coacervation20
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