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Small Molecular Oligopeptides Adorned with Tryptophan Residues as Potent Antitumor Agents: Design, Synthesis, Bioactivity Assay, Computational Prediction, and Experimental Validation.
J Chem Inf Model
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Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China.
Tryptophan participates in important life activities and is involved in various metabolic processes. The indole and aromatic binuclear ring structure in tryptophan can engage in diverse interactions, including π-π, π-alkyl, hydrogen bonding, cation-π, and CH-π interactions with other side chains and protein targets. These interactions offer extensive opportunities for drug development.
View Article and Find Full Text PDFMorphine-Induced Elevation of Reactive Oxygen Species Attenuates Chemotherapy Efficacy in Diverse Cancer Cell Types.
Curr Mol Med
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Department of Anesthesiology, Baoan Central Hospital of Shenzhen, Shenzhen, Guangdong Province, China.
Background: Morphine, a mu-opioid receptor (MOR) agonist commonly utilized in clinical settings alongside chemotherapy to manage chronic pain in cancer patients, has exhibited contradictory effects on cancer, displaying specificity toward certain cancer types and doses.
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Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions.
J Chem Theory Comput
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Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFToward Surface Passivation of Black Phosphorus via a Self-Assembled Ferrocene Molecular Layer.
Langmuir
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School of Physics, East China University of Science and Technology, Shanghai 200237, China.
Black phosphorus (BP), a promising two-dimensional material, faces significant challenges for its applications due to its instability in air and water. Herein, molecular dynamics simulations reveal that a self-assembled ferrocene (FeCp) molecular layer can form on BP surfaces and remain stable in aqueous environments, predicting its effectiveness for passivation. This theoretical finding is corroborated by X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, Raman spectroscopy, and optical microscopy observations.
View Article and Find Full Text PDFArtificial intelligence in clinical settings: a systematic review of its role in language translation and interpretation.
Ann Transl Med
December 2024
Division of Advanced Gastrointestinal and Bariatric Surgery, Mayo Clinic, Jacksonville, FL, USA.
Background: Addressing language barriers through accurate interpretation is crucial for providing quality care and establishing trust. While the ability of artificial intelligence (AI) to translate medical documentation has been studied, its role for patient-provider communication is less explored. This review evaluates AI's effectiveness in clinical translation by assessing accuracy, usability, satisfaction, and feedback on its use.
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