Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide [PDF]
BMC Research Notes, 2019 Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide.
Norma Flores-Holguín +2 more
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Conceptual DFT and Excited States
, 2022 International audience5.1 Introduction Conceptual density functional theory (DFT) [1-3], by its explicit dependence over the first Hohenberg-Kohn theorem [4], is a ground state theory.
Frédéric Guegan +2 more
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Continuous-flow photogeneration of nitrosobenzaldehydes enables indazolone formation [PDF]
Communications Chemistry1,2-Dihydro-3H-indazol-3-ones (indazolones) are nitrogen-containing heterocycles with broad biological relevance, yet their synthesis often relies on harsh conditions or expensive metal catalysts.
Nicolas Leclercq +3 more
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In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach [PDF]
Frontiers in Chemistry, 2021 Daniel Glossman-Mitnik, Juan Frau
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Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET [PDF]
Pharmaceuticals, 2022 Norma Flores-Holguín +2 more
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Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications [PDF]
EntropyInformation-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
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Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide [PDF]
Frontiers in Chemistry, 2022 Francisco J Meléndez +2 more
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Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies [PDF]
Molecules, 2022 Joaquin Ortega-Castro +2 more
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Structure–property relationships in subnanometric transition metal tetramers [PDF]
RSC AdvancesWe present a systematic and exhaustive exploration of transition metal tetramer low-energy minima Alt-text is not available for this image. (M, M′ = Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au, x = 0–4), combining stochastic structural searches with ...
Franklin Ferraro +3 more
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Data-Derived Conceptual DFT Nucleophilicity Index. [PDF]
J Phys Chem AThe accurate characterisation of nucleophilicity has attracted the attention of research groups worldwide for many years. So far, no universally applicable descriptor that correlates closely with experimental observations has been established. In this study, the behaviour of the two conceptual DFT nucleophilicity indices is examined for a broad set of ...
Fliszkiewicz B, Suska H, Popiel S.
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