The Journal of Physical Chemistry B

Title Publication Date Language Citations
Enhancing Opioid Bioactivity Predictions through Integration of Ligand-Based and Structure-Based Drug Discovery Strategies with Transfer and Deep Learning Techniques2023/12/12English
Effect of the Molecular Weight of Polyelectrolyte and Surfactant Chain Length on the Solid-Phase Molecular Self-Assembly2023/12/11English
Acceleration of Molecular Simulations by Parametric Time-Lagged tSNE Metadynamics2024/01/18English
Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A3 Receptor2024/01/18English
Effect of Tacticity Sequence of the Poly(N-isopropylacrylamide) Oligomer on Phase Transition Behavior in Aqueous Solution2023/09/27English
Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories2023/09/27English
Computation of Shear Viscosity by a Consistent Method in Equilibrium Molecular Dynamics Simulations: Applications to 1-Decene Oligomers2023/11/09English
Issue Editorial Masthead2023/11/09English
Unique Vibrational Characteristics and Structures of the Photoexcited Retinal Chromophore in Ion-Pumping Rhodopsins2023/11/08English
Toward Metal Extraction from Regolith: Theoretical Investigation of the Solvation Structure and Dynamics of Metal Ions in Ionic Liquids2023/11/09English
Solubility Equilibrium Isotope Effects of Noble Gases in Water: Theory and Observations2023/11/08English
Cyclic Disulfide-Bridged Dinitroxide Biradical for Measuring Thiol Redox Status by Electron Paramagnetic Resonance2023/10/09English
Water Dynamics in Dextran-Based Hydrogel Micro/Nanoparticles Studied by NMR Diffusometry and Relaxometry2023/10/09English
Speciation of La3+–Cl– Complexes in Hydrothermal Fluids from Deep Potential Molecular Dynamics2023/10/09English
Quantifying Bacteriorhodopsin Activity as a Function of its Local Environment with a Raman-Based Assay2023/10/09English
Hidden Beneath the Layers: Extending the Core/Shell Model of Reverse Micelles2023/10/23English
Terahertz Spectroscopy of Aqueous Solutions of Sodium Halides (NaX): Self- and Cross-Correlation Contributions of Ions and Hydration Shell Water for X– = F–, Cl–, Br–, and I–2023/10/23English
Synergistic Interaction of Hyperbranched Polyglycerols and Cetyltrimethylammonium Bromide for Oil/Water Interfacial Tension Reduction: A Molecular Dynamics Study2023/10/23English
Complex Conformational Space of the RNA Polymerase II C-Terminal Domain upon Phosphorylation2023/10/23English
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis2023/10/10English
Modulation of Mechanosensitive Potassium Channels by a Membrane-targeted Nongenetic Photoswitch2023/10/10English
Computational Study on the Enzyme–Ligand Relationship between Cannabis Phytochemicals and Human Acetylcholinesterase: Implications in Alzheimer’s Disease2023/10/10English
Impact of Ion-Mixing Entropy on Orientational Preferences of DNA Helices: FRET Measurements and Computer Simulations2023/10/10English
Sugar Molecules Inhibit Insulin Aggregation: A Decisive Role Being Played by the Protein Solvation Energetics2023/10/10English
Study on the Behavior of Saturated Cardanol-Based Surfactants at the Crude Oil/Water Interface through Molecular Dynamics Simulations2023/10/10English
Issue Publication Information2023/11/09English
The Solvation Shell of Small Solutes in Aqueous–Organic Solvent Mixtures and Its Implications for Reversed-Phase Liquid Chromatography2023/11/09English
Solvation Shell Anatomy of H2S and CO Dissolved in Reline and Ethaline Deep Eutectic Solvents2023/11/20English
pH-Dependent Structure and Dynamics of the Catalytic Domains of Human Carbonic Anhydrase II and IX2023/11/20English
Energy Dissipation into the Solvent during Proton Transfer Occurs via Acoustic Phonons2023/10/25English