Themed collection Computational chemistry
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Nature as a treasure trove of potential anti-SARS-CoV drug leads: a structural/mechanistic rationale
Potential drug candidates derived from natural sources are posed for the development of anti-SARS CoV-2 therapeutics.
RSC Adv., 2020,10, 19790-19802
https://doi.org/10.1039/D0RA04199H
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Shedding light on the structural properties of lipid bilayers using molecular dynamics simulation: a review study
This review gives an overview about the some of the most important possible analyzes, technical challenges, and existing protocols that can be performed on the biological membrane by the molecular dynamics simulation.
RSC Adv., 2019,9, 4644-4658
https://doi.org/10.1039/C8RA08441F
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Computational investigations of click-derived 1,2,3-triazoles as keystone ligands for complexation with transition metals: a review
1,2,3-Triazole based ligands and their complexes with transition metals are used in pharmaceuticals and catalysis. Here we assess recent computational research on the structural, electronic and spectroscopic properties of these complexes.
RSC Adv., 2018,8, 12232-12259
https://doi.org/10.1039/C8RA00283E
Protein thermostability engineering
Using structure and sequence based analysis we can engineer proteins to increase their thermal stability.
RSC Adv., 2016,6, 115252-115270
https://doi.org/10.1039/C6RA16992A
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A new C–C bond formation model based on the quantum chemical topology of electron density
Pseudodiradical structures and GEDT involved in the C–C single bond formation in non-polar, polar and ionic organic reactions.
RSC Adv., 2014,4, 32415-32428
https://doi.org/10.1039/C4RA04280H
Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges
A novel and comprehensive review on multiscale modelling and numerical simulation methods with relevance for lithium ion batteries R&D.
RSC Adv., 2013,3, 13027-13058
https://doi.org/10.1039/C3RA23502E
Graphene oxide and its reduction : modeling and experimental progress
This review summarizes the recent studies on GO structure modeling and its reduction.
RSC Adv., 2012,2, 2643-2662
https://doi.org/10.1039/C2RA00663D
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Design, synthesis and in silico studies of new quinazolinone derivatives as antitumor PARP-1 inhibitors
Herein, we report an eco-friendly synthesis of a new series of quinazolinone-based derivatives as potential PARP-1 inhibitors.
RSC Adv., 2020,10, 29475-29492
https://doi.org/10.1039/D0RA05943A
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Identifying misbonded atoms in the 2019 CoRE metal–organic framework database
The 2019 CoRE MOF database was cleaned by identifying structures containing isolated atoms, overlapping atoms, misplaced hydrogens, and under/over-bonded carbons.
RSC Adv., 2020,10, 26944-26951
https://doi.org/10.1039/D0RA02498H
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First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives
Materials with nonlinear optical properties have significant applications in nuclear science, biophysics, medicine, chemical dynamics, solid physics & materials science. We show how π bridges, donors & acceptors can be reconfigured to improve optical properties.
RSC Adv., 2020,10, 22273-22283
https://doi.org/10.1039/D0RA02857F
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Experimental and computational studies of a graphene oxide barrier layer covalently functionalized with amino acids on Mg AZ13 alloy in salt medium
Leucine functionalized graphene oxide chemisorbed on a 111 surface AZ13 magnesium alloy via edge functional groups.
RSC Adv., 2019,9, 32441-32447
https://doi.org/10.1039/C9RA06549K
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New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy
A new method was developed to compute atom-in-material polarizabilities and dispersion coefficients for diverse material types.
RSC Adv., 2019,9, 19297-19324
https://doi.org/10.1039/C9RA03003D
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Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies
Herein, the synthesis, characterization and corrosion inhibition effectiveness of two aromatic epoxy monomers (AEMs) in carbon steel corrosive dissolution in 1 M HCl solution was investigated using computational and experimental techniques.
RSC Adv., 2019,9, 14782-14796
https://doi.org/10.1039/C9RA01672D
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Spectro-electrochemical assessments of DNA/BSA interactions, cytotoxicity, radical scavenging and pharmacological implications of biosensitive and biologically active morpholine-based metal(II) complexes: a combined experimental and computational investigation
Morpholine-based metal(II) complexes exhibited more significant biological activities than the free ligand. Among investigations towards DNA/BSA, the copper complex revealed excellent intercalating efficacy, which suggests it may have potential as a novel anticancer agent.
RSC Adv., 2019,9, 14220-14241
https://doi.org/10.1039/C8RA09218D
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Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution
A new epoxy monomer, namely, tetraglycidyl-1,2-aminobenzamide (ER), was synthesized by condensation of the amines with epichlorohydrin in a basic medium.
RSC Adv., 2019,9, 4454-4462
https://doi.org/10.1039/C8RA09446B
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Computational fluid dynamic simulations for dispersion of nanoparticles in a magnetohydrodynamic liquid: a Galerkin finite element method
This investigation studies the effects of the thermo-physical properties of four types of nano-metallic particles on the thermo-physical properties of radiative fluid in the presence of buoyant forces and Joule heating (ohmic dissipation).
RSC Adv., 2018,8, 38324-38335
https://doi.org/10.1039/C8RA03825B
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Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
We parallelize the DDEC6 method to efficiently compute net atomic charges, atomic spin moments, and bond orders in diverse materials.
RSC Adv., 2018,8, 2678-2707
https://doi.org/10.1039/C7RA11829E
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Molecular insights into the improved clinical performance of PEGylated interferon therapeutics: a molecular dynamics perspective
We discovered molecular evidence that links PEGylation to improved clinical performance, yet at the expense of decreased bioactivity. Our computational approach will facilitate PEGylated protein drug design and optimize its overall therapeutic efficacy.
RSC Adv., 2018,8, 2315-2322
https://doi.org/10.1039/C7RA12480E
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Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
A new method to compute accurate bond orders for metallic, covalent, polar-covalent, ionic, multi-centered, aromatic, dative, dispersion, and hydrogen bonding.
RSC Adv., 2017,7, 45552-45581
https://doi.org/10.1039/C7RA07400J
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2,3-Disubstituted-1,4-naphthoquinones containing an arylamine with trifluoromethyl group: synthesis, biological evaluation, and computational study
Antimicrobial and antibiofilm activities were evaluated. Two compounds (5b and 5e) were identified as the hits against S. epidermidis. Compounds 5b and 5e showed promising antibacterial and antibiofilm activities.
RSC Adv., 2017,7, 25753-25764
https://doi.org/10.1039/C7RA00868F
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Elucidating the binding interaction of andrographolide with the plasma proteins: biophysical and computational approach
A phytochemical andrographolide is an anticancer agent with a stable conformation that strongly binds to the plasma proteins.
RSC Adv., 2017,7, 5002-5012
https://doi.org/10.1039/C6RA25671F
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Discovery of new acetylcholinesterase and butyrylcholinesterase inhibitors through structure-based virtual screening
Small molecule cholinesterase (ChE) inhibitors represent one of the most effective therapeutic strategies for the treatment of Alzheimer's disease (AD).
RSC Adv., 2017,7, 3429-3438
https://doi.org/10.1039/C6RA25887E
The role of solvent polarity in the electronic properties, stability and reactivity trend of a tryptophane/Pd doped SWCNT novel nanobiosensor from polar protic to non-polar solvents
Carbon nanotubes and amino acids have a high potential to offer specific advantages as the transducer and the recognition elements of biosensors.
RSC Adv., 2016,6, 64818-64825
https://doi.org/10.1039/C6RA14006H
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
We introduce a new atomic population analysis method that performs exceptionally well across an extremely broad range of periodic and non-periodic material types.
RSC Adv., 2016,6, 47771-47801
https://doi.org/10.1039/C6RA04656H
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
DDEC6 atomic population analysis gives excellent performance for small and large molecules, porous solids, dense solids, solid surfaces, organometallic complexes, nanoclusters, and magnetic materials.
RSC Adv., 2016,6, 45727-45747
https://doi.org/10.1039/C6RA05507A
A comparative binding mechanism between human serum albumin and α-1-acid glycoprotein with corilagin: biophysical and computational approach
The interaction between corilagin and serum proteins was studied by biophysical and molecular dynamics techniques which in turn provides valuable information about the interaction of phytochemical corilagin with serum proteins.
RSC Adv., 2016,6, 40225-40237
https://doi.org/10.1039/C6RA06837E
ESIPT blocked CHEF based differential dual sensor for Zn2+ and Al3+in a pseudo-aqueous medium with intracellular bio-imaging applications and computational studies
A novel H3SAL-NH probe exhibits ESIPT from the phenolic OH group to the azomethine N atom in the excited state. This is blocked in the presence of Zn2+ and Al3+ giving turn on fluorescence which is useful for imaging in live HepG2 cells.
RSC Adv., 2016,6, 1268-1278
https://doi.org/10.1039/C5RA18424J
L-Proline-promoted synthesis of 2-amino-4-arylquinoline-3-carbonitriles as sustainable corrosion inhibitors for mild steel in 1 M HCl: experimental and computational studies
The inhibition of mild steel corrosion in 1 M HCl by 3-aryl substituted 2-aminoquinoline-3-carbonitriles has been investigated using weight loss, electrochemical, surface and quantum chemical calculation methods.
RSC Adv., 2015,5, 85417-85430
https://doi.org/10.1039/C5RA16982H
Lipid monolayer disruption caused by aggregated carbon nanoparticles
Carbon nanoparticles (CNP) have significant impact on the Pulmonary Surfactant (PS), the first biological barrier in the respiratory system.
RSC Adv., 2015,5, 11676-11685
https://doi.org/10.1039/C4RA17006G
Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles
A QNAR model, available online through Enalos InSilicoNano platform, has been developed and validated for the risk assessment of nanoparticles (NPs).
RSC Adv., 2014,4, 50713-50725
https://doi.org/10.1039/C4RA07756C
A molecular dynamics investigation on the cross-linking and physical properties of epoxy-based materials
This study presents a new development of a dynamic cross-linking algorithm which is capable of constructing a highly cross-linked network of SU-8 epoxy photoresist, and predicting the physical properties in good agreement with experimental measurements.
RSC Adv., 2014,4, 33074-33081
https://doi.org/10.1039/C4RA04298K
A novel Gaussian-DAEM-reaction model for the pyrolysis of cellulose, hemicellulose and lignin
The proposed double Gaussian-DAEM-reaction model based on the multi-peaks method for describing the pyrolysis processes of hemicellulose and lignin.
RSC Adv., 2014,4, 17513-17520
https://doi.org/10.1039/C4RA01445F
Computer simulations of fibronectin adsorption on hydroxyapatite surfaces
Preferred orientation and adsorption states of FN-III10 (a) and FN-III7–10 (b).
RSC Adv., 2014,4, 15759-15769
https://doi.org/10.1039/C3RA47381C
Cellular entry of graphene nanosheets : the role of thickness, oxidation and surface adsorption
The potential of mean force for three-layered graphene (cyan), pristine graphene (black) and that covered by 64 (red), 182 (blue) POPC lipids entering into the bilayer.
RSC Adv., 2013,3, 15776-15782
https://doi.org/10.1039/C3RA40392K
Surface functionalization of graphene quantum dots with small organic molecules from photoluminescence modulation to bioimaging applications: an experimental and theoretical investigation
Surface chemistry of graphene quantum dots functionalized with small organic molecules was systematically investigated to reveal luminescence enhancement mechanism.
RSC Adv., 2013,3, 14571-14579
https://doi.org/10.1039/C3RA42066C
First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs)
The {001} facet-dependent photocatalysis in BiOXs results from high stability, efficient separation of e−-h+ pairs, and fewer recombination centers.
RSC Adv., 2012,2, 9224-9229
https://doi.org/10.1039/C2RA20881D
About this collection
We are very pleased to present our 10th Anniversary collection on Computational chemistry!
Looking back over the last 10 years, we would like to showcase some of the very best articles that have been published in RSC Advances. Many of these papers have been cited hundreds of times, providing valuable advances for further research, and some continue to be among the journal’s most downloaded articles as of today.
We hope you enjoy our 10th Anniversary collection on Computational chemistry!