Carvalho, Fernando Marques Só, Yuri Alves de Oliveira Wernik, Alessandra Sofia Kiametis Silva, Mônica de Abreu Gargano, Ricardo
Published in
Journal of Molecular Modeling
Accurate calculation of the acid dissociation constant (pKa) has fundamental importance for the description of molecular systems with pharmacological activities. The search for a more appropriate procedure for its determination is always welcome and has aroused increasing interest from the scientific community. In this sense, this work presents a c...
Neto, Antônio Canal de Oliveira, Amanda Z. Jorge, Francisco Elias Camiletti, Giuseppi G.
Published in
Journal of Molecular Modeling
From the segmented all-electron basis set of double zeta valence quality plus polarization functions (DZP) for the elements from H to Xe, the zeroth-order regular approximation (ZORA) is used to generate a DZP-ZORA basis set, i.e., the contraction coefficients of the DZP set are re-optimized using the minimum ZORA energy criterion. To properly desc...
Subair, Temitayo I. Soremekun, Opeyemi S. Olotu, Fisayo A. Soliman, Mahmoud E. S.
Published in
Journal of Molecular Modeling
The Retinoid X Receptor (RXR) is an attractive target in the treatment of colon cancer. Different therapeutic binders with high potency have been used to specifically target RXR. Among these compounds is a novel analogue of berberine, B12. We provided structural and molecular insights into the therapeutic activity properties of B12 relative to its ...
de Macedo, Luiz Guilherme Machado Wanzeler, Heracles Pereira Dias, Gabriel Henrique Lange Gargano, Ricardo
Published in
Journal of Molecular Modeling
In this study, the potential energy curves of the ground and the excited states of molecular fluorine anion (F2−\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$_{2}^{-}$...
Chanana, Garima Batra, Kriti
Published in
Journal of Molecular Modeling
The molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules (Disperse Red 1 (DR1) and Disperse Red 73 (DR73)) were analyzed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) and compared with azobenzene molecule to study the effect of donor and acceptor subs...
Zhang, Yunju Liu, Yongguo Zhao, Meilian Du, Huaming Sun, Yuxi Li, Huirong Wang, Zhiguo
Published in
Journal of Molecular Modeling
The O(3P)-initiated conversion mechanism and dynamics of CH3CHCO were researched in atmosphere by executing density functional theory (DFT) computations. Optimizations of all the species and single-point energy computations were implemented at the B3LYP/6–311++G(d,p) and CCSD(T)/cc-pVTZ level, respectively. The explicit oxidation mechanism was intr...
Bie, Li-Hua Fei, Jun-Wen Gao, Jun
Published in
Journal of Molecular Modeling
DNA methylation is important in regulation of gene expression and normal development because it alters the interplay between protein and DNA. Experiments have shown that a single 5-methylcytosine at different CpG sites (mCpG) might have different effects on specific recognition, but the atomistic origin and dynamic details are largely unclear. In t...
Mehboob, Muhammad Yasir Hussain, Riaz Irshad, Zobia Adnan, Muhammad
Published in
Journal of Molecular Modeling
Recently, end-capped acceptors tailoring approach has attracted many researchers because of unceasing higher power conversion efficiencies (PCEs) of resulted compounds. By keeping in view, the crucial role of NFAs in bulk-heterojunction OSCs, herein, we molecularly engineered five new non-fullerene acceptor materials (Y6A1-Y6A5) by modifying a rece...
Bourouina, Assia Rekis, Mâammar
Published in
Journal of Molecular Modeling
In the present work, the structural and electronic properties of the D-D′-π-A organic dye with two donors have been calculated theoretically by DFT/time-dependent DFT method. In order to prove their efficiency as sensitizers, a comparative study was performed with a series of D-π-A architecture with one donor. The results of light-harvesting effici...
Zhao, Chunhong Lin, Hui Shan, Aiting Guo, Shaofu Li, Xiaoyan Zhang, Xueying
Published in
Journal of Molecular Modeling
The properties of some types of noncovalent interactions formed by triplet diphenylcarbene (DPC3) have been investigated by means of density functional theory (DFT) calculations and quantum theory of atoms in molecule (QTAIM) studies. The DPC3···LA (LA = AlF3, SiF4, PF5, SF2, ClF) complexes have been analyzed from their equilibrium geometries, bind...
