Genome sequencing and molecular characterisation of XDR Acinetobacter baumannii reveal complexities in resistance: Novel combination of sulbactam-durlobactam holds promise for therapeutic intervention.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of cellular biochemistry"
DOI: 10.1002/jcb.30156
Abstract: Emerging nosocomial strains of Acinetobacter baumannii are of recent concern as they are expressing extensive drug resistance (XDR). Using whole-genome sequencing and molecular characterisation analysis, the current study reveals the presence of carbapenemase genes in… read more here.
Keywords: genome sequencing; kcal mol; resistance; sequencing molecular ... See more keywords
Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA‐dependent RNA polymerase using molecular modeling approach
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30397
Abstract: Mpox (formerly Monkeypox), a zoonotic illness caused by the Mpox virus, belongs to the Orthopoxvirus genus in the family Poxviridae. To design and develop effective antiviral therapeutics against DNA viruses, the DNA‐dependent RNA polymerase (DdRp)… read more here.
Keywords: dependent rna; rna polymerase; kcal mol; dna dependent ... See more keywords
Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3P) with CH3OCHO
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25211
Abstract: Quantum tunneling paths are important in reactions when there is a significant component of hydrogenic motion along the potential energy surface. In this study, variational transition state with multidimensional tunneling corrections are employed in the… read more here.
Keywords: tunneling kinetics; effects multidimensional; kcal mol; hydrogen abstraction ... See more keywords
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26068
Abstract: This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties derived from wave function analysis. A total of 42 HB… read more here.
Keywords: hbs; theory; symmetry adapted; kcal mol ... See more keywords
Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26852
Abstract: The mechanistic study of CO2 coupling with propylene oxide (PO) into cyclic carbonate catalyzed by (CH3)4PI has been investigated using the B3LYP/6‐311++G (d, p)/B3LYP/6‐31G (d) level of theory for non‐iodine atoms and LANL2DZ was used,… read more here.
Keywords: step; reaction; ch3 4pi; kcal mol ... See more keywords
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26943
Abstract: p‐Phenylenediamine (p‐PDA) is a monomer of many important polymers such as kevlar, twaron, poly‐p‐PDA. Most of the noticed polymers formation is initiated by a free‐radical, but their polymerization mechanism is not elucidated computationally. The proposed… read more here.
Keywords: computational mechanistic; mechanistic studies; free radical; kcal mol ... See more keywords
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200193
Abstract: Random Forest (RF) QSPR models were developed with a data set of homolytic bond dissociation energies (BDE) previously calculated by B3LYP/6‐311++G(d,p)//DFTB for 2263 sp3C−H covalent bonds. The best set of attributes consisted in 114 descriptors… read more here.
Keywords: dissociation energies; dft; mae kcal; experimental data ... See more keywords
Dietary flavonoid narirutin as a prospective antagonist of oncogenic pri/pre‐microRNAs
Sign Up to like & getrecommendations! Published in 2022 at "Phytotherapy Research"
DOI: 10.1002/ptr.7367
Abstract: MicroRNAs (miRNAs) are involved in cancer progression via translational degradation in a sequence‐specific manner of the 3′‐untranslated region (3′UTR) of messenger RNA (mRNA). The involvement of miRNA in the biological progression of various cancer types… read more here.
Keywords: pri mir; kcal mol; pri; pre ... See more keywords
Structural and energetic properties of tautomeric forms of phosphonyl thioamides
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2234-z
Abstract: Stable tautomeric forms in a series of phosphonyl thioamides have been studied using DFT methods. The molecules studied in this contribution present a phosphonyl group in β-position of the C–S bond connected to the amine… read more here.
Keywords: tautomeric forms; structural energetic; phosphonyl thioamides; bond ... See more keywords
Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2353-6
Abstract: Electronic structure calculations have been performed for the characterization of the different conformers of the herbicide metolachlor (MC), (2-chloro-N-(2-methyl-6-ethylphenyl)-N-(2-methoxy-1-methylethyl) acetamide), the radical structures obtained through the photo chemical breaking of the C–Cl bond and the… read more here.
Keywords: mono hydroxylated; kcal mol; herbicide metolachlor; characterization ... See more keywords
New benzene dimers: an MRMP2 study
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DOI: 10.1007/s00214-020-02598-9
Abstract: The reaction energies of one cis-fused and four new trans-fused benzene dimers have been studied with state-specific multi-reference Møller-Plesset perturbation theory of the second order (MRMP2) based on reference CASSCF(12,12) wavefunctions. The cis-fused dimer 1… read more here.
Keywords: kcal mol; symmetry; mol; benzene dimers ... See more keywords