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Allosteric Signaling in PDZ Energetic Networks: Embedding Error Analysis

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; ()

Allosteric signaling in proteins has been known for some half a century, yet how the signal traverses the protein remains an active area of research. ......

Potential Self-Peptide Inhibitors of the SARS-CoV-2 Main Protease

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; ()

The SARS-CoV-2 main protease (Mpro) plays an essential role in viral replication, cleaving viral polyproteins into functional proteins. This makes Mpr......

Adsorption of Dye Molecules and Its Potential for the Development of Photoactive Hybrid Materials Based on Layered Silicates

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (5)

The present paper gives a brief account of the latest advances in understanding of the mechanism and implications of dye adsorption with a special foc......

Exploring the Folding Mechanism of Dimeric Superoxide Dismutase

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; ()

The Cu/Zn Human Superoxide Dismutase (SOD1) is a dimeric metalloenzyme whose genetic mutations are directly related to amyotrophic lateral sclerosis (......

Experimental Data Confirm Carrier-Cascade Model for Solid-State Conductance across Proteins

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; ()

The finding that electronic conductance across ultrathin protein films between metallic electrodes remains nearly constant from room temperature to ju......

Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (10)

Geopolymer has been considered as a green and low-carbon material with great potential application due to its simple synthesis process, environmental ......

Temperature Dependence of Hydrogen Bond Networks of Liquid Water: Thermodynamic Properties and Structural Heterogeneity from Topological Descriptors

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (10)

Topological analyses of hydrogen bond networks were performed based on the complex network and island statistics of liquid water at different temperat......

Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (13)

Recent interest in parallelizing flat-histogram transition-matrix Monte Carlo simulations in the grand canonical ensemble, due to its demonstrated eff......

Role of Sn(II) in Mediating the Formation and Organization of a Langmuir Monolayer

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (14)

The influence of the Sn(II) ion on the formation and morphology of an arachidic acid (AA) monolayer was investigated using Langmuir film formation tec......

Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (14)

The design of novel fibril imaging molecules for medical diagnosis requires the simultaneous optimization of fibril-specific optical properties and bi......

Using Density Functional Theory for Testing the Robustness of Mobile-Proton Molecular Dynamics Simulations on Electrosprayed Ions: Structural Implications for Gaseous Proteins

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (18)

Current experiments only provide low-resolution information on gaseous protein ions generated by electrospray ionization (ESI). Molecular dynamics (MD......

Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (19)

The role of entropy in mediating the dynamic outcomes of chemical reactions remains largely unknown. To evaluate the change of entropy along post-tran......

Limitations of Atomistic Molecular Dynamics to Reveal Ejection of Proteins from Charged Nanodroplets

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (21)

Atomistic molecular dynamics (MD) is frequently usedto unravelthe mechanisms of macroion release from electrosprayed droplets. However,atomistic MD is......

Insight into the Nucleotide Based Modulation of the Grp94 Molecular Chaperone Using Multiscale Dynamics

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (24)

Grp94, an ER-localized molecular chaperone, is requiredfor thefolding and activation of many membrane and secretory proteins. Clientactivation by Grp9......

Repeated Microphase Separation and Heating-free Distillation-like Behavior of Miscible Binary Liquid Mixtures Using Nanoconfined Grafted Polymer Layers

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2023; 127 (26)

Nanoconfinement is known to drive phase separation (oftendenotedas microphase separation) of two highly miscible liquids by subjectingthe two liquids ......

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