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Impact of Lanthanide (Nd3+, Gd3+, and Yb3+) Ionic Field Strength on the Structure and Thermal Expansion of Phosphate Glasses J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-18 José A. Jiménez, Richard Amesimenu, Madison Thomas
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How Microbubble-Enhanced Shock Waves Promote the Delivery of Lipid-siRNA across Neuronal Plasma Membrane: A Computational Study J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-14 Mi Zhou, Liu Liu, Wenyu Zhou, Hong Yang, Ming Li, Ping Yin, Yang Zhou
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Interfacial Behaviors and Oil Detachment Mechanisms by Modified Silica Nanoparticles: Insights from Molecular Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-13 Wenning Zhou, Xibo Tang, Xunliang Liu, Yuying Yan, Cong Chen
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Water Molecules Confined in Cryptophane Nanocages: Structures and Dynamics Driven by Hydrogen Bonding and Water Chains J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-13 Perttu Hilla, Juha Vaara
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Effect of Pore Confinement of Ionic Liquids on Solute Diffusion within Mesoporous Silica Microparticles J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-13 Andrew D. Drake, Yuxin He, Folami Ladipo, Barbara L. Knutson, Stephen E. Rankin
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Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB) J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-15 Sergei Izvekov, Matthew P. Kroonblawd, James P. Larentzos, John K. Brennan, Betsy M. Rice
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Histidine Protonation States Regulate the State Transition from R State Hemoglobin J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-15 Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, Masataka Nagaoka
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Exploring the Complex Impact of Proteins on Dopamine Polymerization: Mechanisms and Strategies for Modulation J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-15 Chenxu Zhu, Huaisyuan Xie, Yihan Zhang, Ruilan Zhang, Shenbin Dai, Xinyi Li, Ying Sun, Yuxuan Zhang, Meiping Zhao
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Color Tuning in Bovine Rhodopsin through Polarizable Embedding J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-15 Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
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Nonstoichiometric Protic Ionic Liquids: The Role of Excess Acid in Charge Transport Mechanisms J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-14 Maleen Middendorf, Monika Schönhoff
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Electrophoretic Mobility of Nanoparticles in Water J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-14 Dmitry V. Matyushov
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Cooperative Membrane Binding of HIV-1 Matrix Proteins J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-13 Puja Banerjee, Viviana Monje-Galvan, Gregory A. Voth
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Solid–Fluid Equilibria of Atoms with Soft Repulsive and Short-Range Cohesive Interactions J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-13 Karl P. Travis, Richard J. Sadus
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Confined Transport Behavior of Biomolecules within Tilted Nanopores J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-12 Chaofan Ma, Wei Xu, Wei Liu, Changhui Xu, Guangle Qin, Dapeng Chen, Jingjie Sha
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Estimation of Peptide Helicity from Circular Dichroism Using the Ensemble Model J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-12 Uroš Zavrtanik, Jurij Lah, San Hadži
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Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-12 Georgi G. Gochev, Emanuel Schneck, Reinhard Miller
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Nonadiabatic Molecular Dynamics of Water Cluster Dissociation by Vacuum Ultraviolet Absorption or Electron Impact Excitation J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-12 Leighton O. Jones, George C. Schatz
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Energy and Speed Landscapes of the Membrane Internalization Behavior of Soft Nanoparticles J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-11 Zhenyu Zhang, Luping Ou, Kai Yang, Bing Yuan
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1H Spin–Lattice Relaxation Processes in Solutions of H2N–Fe3O4 Nanoparticles: Insights from NMR Relaxometry J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-10 Aleksandra Stankiewicz, David MacDonald, Barbara Błasiak, Adam Kasparek, Boguslaw Tomanek, Fong-Yu Cheng, Danuta Kruk
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Analyzing Multimodal Probability Measures with Autoencoders J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-11 Tony Lelièvre, Thomas Pigeon, Gabriel Stoltz, Wei Zhang
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Unusual Hydration Properties of Choline Fluoride-Based Deep Eutectic Solvents J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-11 Ibrahim Alfurayj, Desiree Mae Prado, Ross Clark Prado, Anna Cristina Samia, Clemens Burda
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Shock Hugoniot Calculations of Newly Designed Thermoplastic Elastomers and Comparison with Classical Binder Estane J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-11 Wenyu Zhou, Huarong Li, Luoxia Cao, Liu Liu, Hong Yang, Yang Zhou
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Bis(Monoacylglycero)Phosphate Promotes Membrane Fusion Facilitated by the SARS-CoV-2 Fusion Domain J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-11 Daniel Birtles, Wafa Abbas, Jinwoo Lee
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Facile Separation of Acetic Acid from 1-Ethyl-3-methylimidazolium Acetate Ionic Liquid with the Aid of a Protic Solvent J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-10 Naoki Wada, Takahiro Hara, Kenji Takahashi
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Characterization of the Pb Coordination Environment and Its Connectivity in Lead Silicate Glasses: Results from 2D 207Pb NMR Spectroscopy J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-11 Sabyasachi Sen, Ricardo F. Lancelotti, Ivan Hung, Zhehong Gan
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Evaluating Strategies to Enhance Li Transference in Salt-in-Ionic Liquid Electrolytes: Mixed Anions, Coordinating Cations, and High Salt Concentration J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-09 Martin Lorenz, Monika Schönhoff
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Orientation and Membrane Partition Free Energy of PeT-Based Voltage-Sensitive Dyes from Molecular Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-09 Chun Kei Lam, Lap Yan Fung, Yi Wang
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Molecular Crowding Alters the Interactions of Polymyxin Lipopeptides within the Periplasm of E. coli: Insights from Molecular Dynamics J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-08 Iain P. S. Smith, Conrado Pedebos, Syma Khalid
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Access to the Antenna System of Photosystem I via Single-Molecule Excitation–Emission Spectroscopy J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-08 Xianjun Zhang, Rin Taniguchi, Ryo Nagao, Tatsuya Tomo, Takumi Noguchi, Shen Ye, Yutaka Shibata
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Molecular Simulations of Hydrogen Sorption in Semicrystalline High-Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-07 Omar Atiq, Eleonora Ricci, Marco Giacinti Baschetti, Maria Grazia De Angelis
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Buffer-Dependent Photophysics of 2-Aminopurine: Insights into Fluorescence Quenching and Excited-State Interactions J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-07 Souvik Poddar, Marcia Levitus
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Effect of Phosphatidylethanolamine on Pore Formation Induced by the Antimicrobial Peptide PGLa J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-07 Marzuk Ahmed, Md. Zahidul Islam, Md. Masum Billah, Masahito Yamazaki
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Co-assembly of Amphiphilic Triblock Copolymers with Nanodrugs and Drug Release Kinetics in Solution J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-07 Junwei Zhou, Hao Tang, Rong Wang
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50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-07 Joan-Emma Shea, T. Daniel Crawford, Barbara Kirchner, Gregory V. Hartland, William Aumiller
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Peptide Self-Assembly into Amyloid Fibrils: Unbiased All-Atom Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-06 Bradley L. Nilsson, Gizem Celebi Torabfam, Cristiano L. Dias
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Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-06 Rajendra P. Giri, Subhadip Chowdhury, Mrinmay K. Mukhopadhyay, Abhijit Chakrabarti, Milan K. Sanyal
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Fluoride Ion Binding and Translocation in the CLCF Fluoride/Proton Antiporter: Molecular Insights from Combined Quantum-Mechanical/Molecular-Mechanical Modeling J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-06 Nara L. Chon, Hai Lin
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Oleic Acid Could Act as a Channel Blocker in the Inhibition of nAChR: Insights from Molecular Dynamics Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-06 Diego J. Obiol, María J. Amundarain, Fernando Zamarreño, Agustín Vietri, Silvia S. Antollini, Marcelo D. Costabel
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Incorporating Neural Networks into the AMOEBA Polarizable Force Field J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-06 Yanxing Wang, Théo Jaffrelot Inizan, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren
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Effects of Na/K–Cl Salts on Hydrolysis of Aluminosilicate Glass Using Ab Initio Molecular Dynamics J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-06 Khagendra Baral, Neng Li, Wai-Yim Ching
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Feeling the Strain: Quantifying Ligand Deformation in Photosynthesis J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-05 Chientzu Lin, Yuval Mazor, Mike Reppert
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MA’AT Analysis: Unbiased Multi-State Conformational Modeling of Exocyclic Hydroxymethyl Group Conformation in Methyl Aldohexopyranosides J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-05 Reagan J. Meredith, Mi-Kyung Yoon, Ian Carmichael, Anthony S. Serianni
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Lead Extraction in a Functionalized and Permeable Silica-Based Porous Liquid J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-05 Lorianne Ginot, Justine Ben Ghozi-Bouvrande, Sylvain Prévost, Stéphane Pellet-Rostaing, Sandrine Dourdain
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Molecular Interactions between Ionic Liquid Lubricants and Silica Surfaces: An MD Simulation Study J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-05 Mariana T. Donato, Rogério Colaço, Luis C. Branco, Benilde Saramago, José N. Canongia Lopes, Karina Shimizu, Adilson Alves de Freitas
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Near-Infrared Excited Raman Optical Activity as a Tool to Uncover Active Sites of Photoreceptor Proteins J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-05 Tomotsumi Fujisawa, Masashi Unno
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Accurate Determination of the Average Rate Constant of Pyrene Excimer Formation for Pyrene-Labeled Macromolecules from the Analysis of Individual Fluorescence Decays with Sums of Exponentials J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-05 Hunter Little, Sanjay Patel, David Suh, Jean Duhamel
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Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-04 Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa
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Artificial Intelligence-Powered Construction of a Microbial Optimal Growth Temperature Database and Its Impact on Enzyme Optimal Temperature Prediction J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-04 Xiaotao Wang, Yuwei Zong, Xuanjie Zhou, Li Xu, Wei He, Shu Quan
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Thermal Conductivity of a Fluid-Filled Nanoporous Material: Underlying Molecular Mechanisms and the Rattle Effect J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-04 Nikolas Ferreira de Souza, Cyril Picard, Luís Fernando Mercier Franco, Benoit Coasne
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Kink Sum for Long-Memory Small Matrix Path Integral Dynamics J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-04 Nancy Makri
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How Do Deep Eutectic Solvents Form Porous Liquids? The Example of Methyltriphenylphosphonium Bromide: Glycerol and ZIF-8 J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-04 Chiara Corsini, Cintia M. Correa, Nicolas Scaglione, Margarida Costa Gomes, Agilio Padua
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Chromophore–Protein Interactions Affecting the Polyene Twist and π–π* Energy Gap of the Retinal Chromophore in Schizorhodopsins J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-03 Taito Urui, Tomomi Shionoya, Misao Mizuno, Keiichi Inoue, Hideki Kandori, Yasuhisa Mizutani
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Role of Protonation States in the Stability of Molecular Dynamics Simulations of High-Resolution Membrane Protein Structures J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-02 Jonathan Lasham, Amina Djurabekova, Volker Zickermann, Janet Vonck, Vivek Sharma
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Liquid–Vapor Coexistence and Spontaneous Evaporation at Atmospheric Pressure of Common Rigid Three-Point Water Models in Molecular Simulations J. Phys. Chem. B (IF 3.3) Pub Date : 2024-03-01 Patrick K. Quoika, Martin Zacharias
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Density Functional Theory-Based Approach For Dielectric Constant Estimation of Soluble Polyimide Insulators J. Phys. Chem. B (IF 3.3) Pub Date : 2024-02-29 Hyunjin Park, Hyuk Choi, Jongseok Kim, Sungmi Yoo, Hyun Jung Mun, Tae Joo Shin, Jong Chan Won, Hyun You Kim, Yun Ho Kim
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Noncovalent Interactions in Mechanical Response of Thermoset Epoxy Resin J. Phys. Chem. B (IF 3.3) Pub Date : 2024-02-29 Dipak Prasad, Nilanjan Mitra
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Pairwise Additivity and Three-Body Contributions for Density Functional Theory-Based Protein–Ligand Interaction Energies J. Phys. Chem. B (IF 3.3) Pub Date : 2024-02-29 Charlotte Armida Elisabeth Schulze, Mauricio Cafiero
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Spectroscopic and Computational Study of ZnCl2–Methanol Low-Melting-Temperature Mixtures J. Phys. Chem. B (IF 3.3) Pub Date : 2024-02-29 Payam Kalhor, Zhaoxi Sun, Zhiwu Yu
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Partial Molar Solvation Volume of the Hydrated Electron Simulated Via DFT J. Phys. Chem. B (IF 3.3) Pub Date : 2024-02-29 William R. Borrelli, Kenneth J. Mei, Sanghyun J. Park, Benjamin J. Schwartz
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Thermodynamic Analysis of Silk Fibroin–Graphite Hybrid Materials and Their Morphology J. Phys. Chem. B (IF 3.3) Pub Date : 2024-02-29 Marlo Zorman, Christian Phillips, Chenyang Shi, Shuai Zhang, James De Yoreo, Jim Pfaendtner