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New Insights about the Photostability of DNA/RNA Bases: Triplet n pi* State Leads to Effective Intersystem Crossing in Pyrimidinones

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (8)

The high photostability of DNA/RNA nucleobases is attributed to the effective internal conversions of their bright (1)pi pi* states to the ground stat......

A Computational Study of Isopropyl Alcohol Adsorption and Diffusion in UiO-66 Metal-Organic Framework: The Role of Missing Linker Defect

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (14)

Defect engineering leads to an effective manipulation of the physical and chemical properties of metal-organic frameworks (MOFs). Taking the common mi......

Electron Transfer Quenching of Rhodamine 6G by N-Methylpyrrole Is an Unproductive Process in the Photocatalytic Heterobiaryl Cross-Coupling Reaction

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (30)

In the heterobiaryl cross-coupling reaction between aryl halides (Ar-X) and N-methylpyrrole (N-MP) catalyzed by rhodamine 6G (Rh6G(+)) under irradiati......

Temperature Dependence of Internal Friction of Peptides

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (11)

Internal friction is a valuable concept to describe the kinetics of proteins. As is well known, internal friction can be modulated by solvent features......

Real-Time Observation of Solvation Dynamics of Electron in Actinide Extraction Binary Solutions of Water and n-Tributyl Phosphate

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (15)

The excess electron in solution is a highly reactive radical involved in various radiation-induced reactions. Its solvation state critically determine......

Monoubiquitination of KRAS at Lysine 104 and Lysine 147 Modulates Its Dynamics and Interaction with Partner Proteins

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (18)

KRAS, a 21 kDa guanine nucleotide-binding protein that functions as a molecular switch, plays a key role in regulating cellular growth. Dysregulation ......

Hierarchical Equations-of-Motion Method for Momentum System-Bath Coupling

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (18)

For a broad class of quantum models of practical interest, we demonstrate that the Hamiltonian of the system nonlinearly coupled to a harmonic bath th......

An Enhanced Scheme for Multiscale Modeling of Thermomechanical Properties of Polymer Bulks

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (30)

While multiscale modeling significantly enhances the capability of molecular simulations of polymer systems, it is well realized that the systematical......

Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (22)

Metal-organic frameworks (MOFs) are crystalline materials with novel physical and chemical properties. Computational simulations have become powerful ......

Details of Single-Molecule Force Spectroscopy Data Decoded by a Network-Based Automatic Clustering Algorithm

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (34)

Atomic force microscopy-single-molecule force spectroscopy (AFM-SMFS) is a powerful methodology to probe intermolecular and intramolecular interaction......

Structure and Dynamics of a Temperature-Sensitive Hydrogel

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (29)

Polyisocyanotripeptides (TriPIC) are biomimetic polymers which consist of a beta-helical backbone stabilized by hydrogen bonds between amide groups. T......

Tryptophan as a Template for Development of Visible Fluorescent Amino Acids

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (21)

Most biological systems, at both molecular and cellular levels, are intrinsically complex, diverse, and non-fluorescent. Therefore, studying their str......

Deeper Insights into the Bohart-Adams Model in a Fixed-Bed Column

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (30)

The Bohart-Adams model was one of the most widely used breakthrough models in column experiments. However, it usually provided a poor fit for the mode......

Computational Design for the Damping Characteristics of Poly(ether ether ketone)

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (33)

To investigate the damping characteristics of poly(ether ether ketone) (PEEK), various potential modifications of the molecular structure, including s......

Insight into Shared Properties and Differential Dynamics and Specificity of Secretory Phospholipase A(2) Family Members

期刊: JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (13)

Understanding generic mechanisms of functions shared by the secretory phospholipase A(2) (sPLA(2)) family involved in the lipid metabolism and cell si......

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