The Journal of Physical Chemistry B

Title Publication Date Language Citations
Effects of Organic Surface Contamination on the Mass Accommodation Coefficient of Water: A Molecular Dynamics Study2024/01/04English
Role of ATP Hydrolysis and Product Release in the Translocation Mechanism of SARS-CoV-2 NSP132024/01/04English
Ionic Liquids: An Ideal Solvent for Tuning the UCST Phase Behavior of Polymer Gels2023/12/07English
Human Butyrylcholinesterase Mutants for (−)-Cocaine Hydrolysis: A Correlation Relationship between Catalytic Efficiency and Total Hydrogen Bonding Energy with an Oxyanion Hole2023/12/08English
Effortless Extraction of Structural and Orientational Information from 13C–1H Dipolar Couplings for Thiophene Mesogens2023/12/08English
Be2+ Causes Hypersensitivity but Mg2+ and Ca2+ Do Not─Favorable Metal Coordination Is the Key for Differential Allosteric Modulation and Binding Affinities2023/11/27English
Molecular Modeling and Simulation of the Mycobacterial Cell Envelope: From Individual Components to Cell Envelope Assemblies2023/12/13English
Conformational Properties of Aβ Peptide Oligomers in Aqueous Ionic Liquid Solution: Insights from Molecular Simulation Studies2023/12/13English
On Kinetic Constraints That Catalysis Imposes on Elementary Processes2023/12/13English
Effect of Ligand Aromaticity on Cyclohexane and Benzene Sorption in IRMOFs: A Computational Study2023/12/13English
An Accurate and Transferable Coarse-Graining Method for the Investigation of Microscopic Fracture Behaviors of Epoxy Thermosets2024/01/03English
Trajectory Statistical Learning of the Potential Mean of Force and Diffusion Coefficient from Molecular Dynamics Simulations2024/01/02English
Exploring Ring Conformation in Uronate Monosaccharides: Insights from Ab Initio Calculations and Classical Molecular Dynamics Simulations2024/01/03English
Issue Publication Information2023/11/23English
Comparative Analysis of Protein Surface Hydrophobicity Maps Determined by Sparse Sampling INDUS and Spatial Aggregation Propensity2023/11/22English
Issue Editorial Masthead2023/11/23English
Issue Editorial Masthead2024/01/18English
Significance of the Disulfide Bridge in the Structure and Stability of Metalloprotein Azurin2024/01/18English
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase2024/01/18English
Issue Publication Information2024/01/18English
Tunable Approach to Induce the Formation of Flexible Nanofilms from Small (3 nm) Gold Nanoparticles at Oil–Water Interfaces2024/01/18English
Single-Molecule Fluorescence Imaging Reveals Coassembly of CTPS and P5CS2024/01/18English
Energy-Scaled Debye–Hückel Theory for the Electrostatic Solvation Free Energy in Size-Asymmetric Electrolyte Solutions2024/01/18English
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments2023/12/15English
Theoretical Study of Raman Intensities of p-Nitroaniline in Different Solvent Conditions by Using a Reference Interaction Site Model Self-Consistent Field Explicitly Including Constrained Spatial Electron Density Distribution2023/12/15English
Thermodynamics of Tri- and Tetraepoxyimidazolium NTf2 Amine Polyaddition: A Theoretical Perspective2023/12/15English
Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes2023/12/14English
Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations2023/12/12English
Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel2023/12/12English
Direct Determination of High-Affinity Binding Constants by Continuous Injection Isothermal Titration Calorimetry2023/12/12English