Condensed matter, materials, surfaces, interfaces & biophysical chemistry
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ALX/FPR2 Activation by Stereoisomers of D1 Resolvins Elucidating with Molecular Dynamics Simulation.
1:1-6486.
2023-01-01
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Charge inversion in 1:1 electrolytes: Analyzing the energetics.
127:4318-4327.
2023-01-01
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Effect of Conformational Equilibrium on Solvation Properties of 1,2-DCE in Water: A Solvation Thermodynamics and 3D-RISM Study.
127:757-765.
2023-01-01
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Exploring the Folding Mechanism of Dimeric Superoxide Dismutase.
127:1338-1349.
2023-01-01
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Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism.
00:000.
2023-01-01
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In Silico Evaluation of the Binding Energies of Androgen Receptor Agonists in Wild-Type and Mutational Models.
127:5005-5017.
2023-01-01
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Investigating the Solvent Effects on Binding Affinity of PAHs-ExBox 4+ Complexes: An Alchemical Approach.
127:249-260.
2023-01-01
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Low-Temperature Dynamics of Water Confined in Unidirectional Hydrophilic Zeolite Nanopores.
127:4570-4576.
2023-01-01
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Microcanonical Thermodynamics of Small Ideal Gas Systems.
127:3431-3442.
2023-01-01
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Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: From Force Field Development to Biological Application for Alzheimer?s Treatment.
1:1-10.
2023-01-01
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Nonlinear Refraction, Excited State Absorption, and Multiphoton Absorption of 1,3-Thiazolium-5-thiolate Mesoionic Compound.
--:---7026.
2023-01-01
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Polar Zipper on a Peptide Nanomembrane: A Characterization by Potential of Mean Force.
127:228-235.
2023-01-01
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Probing the Energy Landscape of Spectrin R15 and R16 and the Effects of Non-native Interactions.
127:1291-1300.
2023-01-01
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Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water.
127:1422-1428.
2023-01-01
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Temperature Dependence of Hydrogen Bond Networks of Liquid Water: Thermodynamic Properties and Structural Heterogeneity from Topological Descriptors.
127:2250-2257.
2023-01-01
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Thermodiffusion of CO 2 in Water by Nonequilibrium Molecular Dynamics Simulations.
127:2749-2760.
2023-01-01
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Biotinylation Eliminates the Intermediate State of Top7 Designed with an HIV-1 Epitope.
x:acs.jpcb.2c0496.
2022-01-01
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Caffeine Enhances the Toxicity of Platinum-Based Drugs at the Molecular Level Even Outside of the Intracellular Environment: A Single-Molecule Force Spectroscopy Study.
126:3291-3299.
2022-01-01
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Constrained Layer Assignment for the Protein Burial Folding Code Accounting for Chain Connectivity.
126:6159-6170.
2022-01-01
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Coordinate-Dependent Drift-Diffusion Reveals the Kinetic Intermediate Traps of Top7-Based Proteins.
126:10854-10869.
2022-01-01
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Csk αC Helix: A Computational Analysis of an Essential Region for Conformational Transitions.
126:10587-10596.
2022-01-01
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Evolutionary Role of Water-Accessible Cavities in Src Homology 2 (SH2) Domains.
-:--8698.
2022-01-01
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Forbidden Secondary Structures Found in Gel-Forming Fibrils of Glycylphenylalanylglycine.
126:8080-8093.
2022-01-01
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Free-Energy Landscape of the S N 2 Reaction CH 3 Br + Cl - → CH 3 Cl + Br - in Different Liquid Environments.
126:3685-3692.
2022-01-01
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Frequency-Dependent Dielectric Permittivity in Poisson-Nernst-Planck Model.
126:6446-6453.
2022-01-01
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How to Predict the Order of Phase Separation of Polyelectrolyte Complexes and Their Miscibility.
126:10.1021/acs.jpc-5373.
2022-01-01
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Implications of Anion Structure on Physicochemical Properties of DBU-Based Protic Ionic Liquids.
126:7006-7014.
2022-01-01
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Mechanisms for the Deactivation of the Electronic Excited States of α-(2-Hydroxyphenyl)- N -phenylnitrone: From Intramolecular Proton and Charge Transfer to Structure Twisting and Aggregation.
126:7373-7384.
2022-01-01
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Molecular Dynamics Simulation Study of the Far-Infrared Spectrum of a Deep Eutectic Solvent.
126:5695-5705.
2022-01-01
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Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase.
126:1000-10843.
2022-01-01
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Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium.
126:2699-2714.
2022-01-01
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New Insights into the Mechanism of Action of the Drug Chloroquine: Direct Interaction with DNA and Cytotoxicity.
126:3512-3521.
2022-01-01
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Real Electrolyte Solutions in the Functionalized Mean Spherical Approximation: A Density Functional Theory for Simple Electrolyte Solutions.
126:6095-6101.
2022-01-01
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Structure-Dynamics Interrelation Governing Charge Transport in Cosolvated Acetonitrile/LiTFSI Solutions.
127:308-320.
2022-01-01
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Thermodynamics of Aggregation between the Cationic Surfactant and Polymer Based on Biodegradable Poly(vinyl Alcohol).
126:9424-9434.
2022-01-01
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Unveiling the Releasing Processes of Pt(II)-Based Anticancer Drugs from Oxidized Carbon Nanohorn: An In Silico Study.
126:4246-4260.
2022-01-01
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Atomic and Electronic Structure of Pilus from Geobacter sulfurreducens through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues.
125:8305-8312.
2021-01-01
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Bioactive Ag PO /Polypropylene Composites for Inactivation of SARS-CoV-2 and Other Important Public Health Pathogens.
00:00-10875.
2021-01-01
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Chromosome Modeling on Downsampled Hi-C Maps Enhances the Compartmentalization Signal.
125:8757-8767.
2021-01-01
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Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence.
125:1768-1777.
2021-01-01
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Correction to -Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study-.
125:11337-11337.
2021-01-01
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Disassembly of TEMPO-Oxidized Cellulose Fibers: Intersheet and Interchain Interactions in the Isolation of Nanofibers and Unitary Chains.
125:3717-3724.
2021-01-01
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Dynamics of Emim in [Emim][TFSI]/LiTFSI Solutions as Bulk and under Confinement in a Quasi-liquid Solid Electrolyte.
125:5443-5450.
2021-01-01
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Electroosmotic Flow in Polarizable Charged Cylindrical Nanopores.
125:11091-11098.
2021-01-01
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Examining the Ensembles of Amyloid-β Monomer Variants and Their Propensities to Form Fibers Using an Energy Landscape Visualization Method.
126:93-99.
2021-01-01
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Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex.
125:1778-1789.
2021-01-01
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From Associative to Segregative Phase Separation: The Phase Behavior of Poly(acrylate)/Dodecyltrimethylammonium Complex Salts in the Presence of NaBr and NaCl.
125:2968-2975.
2021-01-01
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Genetic Algorithms Applied to Thermodynamic Rational Design of Mimetic Antibodies Based on the GB1 Domain of Streptococcal Protein G: An Atomistic Simulation Study.
125:7985-7996.
2021-01-01
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How Hydrogen Bonding Amplifies Isomeric Differences in Pyridones toward Strong Changes in Acidity and Tautomerism.
125:2372-2379.
2021-01-01
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Improving the Thermostability of Xylanase A from Bacillus subtilis by Combining Bioinformatics and Electrostatic Interactions Optimization.
125:4359-4367.
2021-01-01
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Memory Effect and Crystallization of ( , )-2-Chloromandelic Acid Glass.
125:13339-13347.
2021-01-01
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Photo-Induced Partially Aromatized Intramolecular Charge Transfer.
125:9268-9285.
2021-01-01
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Photobleaching Kinetics of MEH-PPV in Solution: The Role of Conformational Disorder.
125:acs.jpcb.1c0549.
2021-01-01
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Quantum Biochemical Investigation of Lys49-PLA 2 from Bothrops moojeni.
*:12972-12980.
2021-01-01
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Second Harmonic Generation Responses of Ion Pairs Forming Dimeric Aggregates.
125:acs.jpcb.1c00939-3386.
2021-01-01
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Small Neutral Crowding Solute Effects on Protein Folding Thermodynamic Stability and Kinetics.
1:11673-1.
2021-01-01
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Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide.
125:1439-1446.
2021-01-01
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Strain-Tunable Carbon Nanothread-Derived Membranes for Water Desalination.
125:7311-7319.
2021-01-01
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Temperature-Responsive Peptide-Nucleotide Coacervates.
125:3080-3091.
2021-01-01
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Theoretical Investigation of the 4,5-Dibromorodamine Methyl Ester (TH9402) Photosensitizer Used in Photodynamic Therapy: Photophysics, Reactions in the Excited State, and Interactions with DNA.
125:8932-8943.
2021-01-01
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Transition Path Sampling Study of the Feruloyl Esterase Mechanism.
125:2018-2030.
2021-01-01
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Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of 1 H NMR Chemical Shifts.
125:3321-3342.
2021-01-01
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Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water.
125:10772-10778.
2021-01-01
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A Modified 3D Ewald Summation for Slab Geometry at Constant Potential.
124:7842-7848.
2020-01-01
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Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group.
124:6986-6997.
2020-01-01
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Analysis of the Interactions of Amphotericin B with the Leishmania Plasma Membrane Using EPR Spectroscopy.
1:1-1.
2020-01-01
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Binding-Induced Unfolding of 1-Bromopropane in α-Cyclodextrin.
124:11015-11021.
2020-01-01
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Changes Caused by Liposomes to the Belousov-Zhabotinsky Reaction.
124:9862-9869.
2020-01-01
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Computational Study of the Properties of Acetonitrile/Water-in-Salt Hybrid Electrolytes as Electrolytes for Supercapacitors.
124:5685-5695.
2020-01-01
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Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data.
124:7979-7988.
2020-01-01
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Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study.
124:6679-6689.
2020-01-01
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Experimental and DFT Studies of Hybrid Silver/Cdots Nanoparticles.
124:2425-2435.
2020-01-01
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Exploring Folding Aspects of Monomeric Superoxide Dismutase.
124:650-661.
2020-01-01
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Interaction between Charge-Regulated Metal Nanoparticles in an Electrolyte Solution.
1:11762-11770.
2020-01-01
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Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study.
124:9648.
2020-01-01
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Langmuir Films of Layered Nanomaterials: Edge Interactions and Cell Culture Applications.
124:7184-7193.
2020-01-01
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Langmuir and LS films studies of Poly(3-hexylthiophene) and Poly(vinylidene fluoride).
124:7037-7045.
2020-01-01
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Model for DNA Interactions with Proteins and Other Large Ligands: Extracting Physical Chemistry from Pure Mechanical Measurements.
124:1020-1024.
2020-01-01
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Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents aided Extraction of Nitenpyram from Aqueous Environment.
124:7405-7420.
2020-01-01
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Molecular Modeling of Aquaporins from Leishmania major.
124:5825-5836.
2020-01-01
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Occurrence of Biased Conformations as Precursors of Assembly States in Fibril Elongation of Amyloid-β Fibril Variants: An In Silico Study.
124:2798-2805.
2020-01-01
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Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences.
124:1082-1089.
2020-01-01
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Photon Upconversion in TTA-Inducing Ionic Liquids: Pinpointing the Role of IL Nanostructured Media Using MD Simulations.
124:3137-3144.
2020-01-01
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Photophysical and Theoretical Interpretation of the Insensitive Emission to Temperature of a Metallopolymer Containing Europium Ion.
124:6105-6111.
2020-01-01
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Photophysical and Theoretical Interpretation of the Insensitive Emission to Temperature of a Metallopolymer Containing Europium Ions.
124:6105-6111.
2020-01-01
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Predicting Ionic Diffusion in Glass from Its Relaxation Behavior.
124:1099-1103.
2020-01-01
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Probing Solute-Solvent Interactions of Transition Metal Complexes Using L-Edge Absorption Spectroscopy.
124:5636-5645.
2020-01-01
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Probing the Strong Near-IR Two-Photon Transition in Supramolecular Triphenylamine-based Polymers by Nonlinear Absorption Spectroscopy.
124:6147-6153.
2020-01-01
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Pseudo-Optical Modes in Room-Temperature Ionic Liquids.
124:2661-2667.
2020-01-01
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Shedding Light on the Free Radical Nature of Sulfonated Melanins.
124:10365-10373.
2020-01-01
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Twisting of Charged Nanoribbons to Helicoids Driven by Electrostatics.
124:3221-3227.
2020-01-01
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Ultrasmall Gold Nanoparticles Coated with Zwitterionic Glutathione Monoethyl Ester: A Model Platform for the Incorporation of Functional Peptides.
124:3892-3902.
2020-01-01
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Unravelling the Interactions between Surface-Active Ionic Liquids and Triblock Copolymers for the Design of Thermal Responsive Systems.
124:7046-7058.
2020-01-01
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Uracil-5-yl -Sulfamate: An Illusive Radiosensitizer. Pitfalls in Modeling the Radiosensitizing Derivatives of Nucleobases.
124:5600-5613.
2020-01-01
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Vapor Pressure Assessment of Sulfolane-Based Eutectic Solvents: Experimental, PC-SAFT, and Molecular Dynamics.
124:10386-10397.
2020-01-01
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American Chemical Society
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https://openalex.org/S185621672
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