Themed collection Computational chemistry

36 items
Open Access Review Article

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.

Graphical abstract: Nature as a treasure trove of potential anti-SARS-CoV drug leads: a structural/mechanistic rationale
Open Access Review Article

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.

Graphical abstract: Shedding light on the structural properties of lipid bilayers using molecular dynamics simulation: a review study
From the themed collection: Computational chemistry
Open Access Review Article

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.

Graphical abstract: Computational investigations of click-derived 1,2,3-triazoles as keystone ligands for complexation with transition metals: a review
From the themed collection: Computational chemistry
Review Article

Protein thermostability engineering

Using structure and sequence based analysis we can engineer proteins to increase their thermal stability.

Graphical abstract: Protein thermostability engineering
Open Access Review Article

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.

Graphical abstract: A new C–C bond formation model based on the quantum chemical topology of electron density
From the themed collection: Molecular modelling
Review Article

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.

Graphical abstract: Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges
From the themed collection: Computational chemistry
Review Article

Graphene oxide and its reduction: modeling and experimental progress

This review summarizes the recent studies on GO structure modeling and its reduction.

Graphical abstract: Graphene oxide and its reduction: modeling and experimental progress
From the themed collection: Graphene
Open Access Paper

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.

Graphical abstract: Design, synthesis and in silico studies of new quinazolinone derivatives as antitumor PARP-1 inhibitors
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Identifying misbonded atoms in the 2019 CoRE metal–organic framework database
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: 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
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Experimental and computational studies of a graphene oxide barrier layer covalently functionalized with amino acids on Mg AZ13 alloy in salt medium
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: 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
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: 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
From the themed collection: International Open Access Week 2020
Open Access Paper

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).

Graphical abstract: Computational fluid dynamic simulations for dispersion of nanoparticles in a magnetohydrodynamic liquid: a Galerkin finite element method
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Molecular insights into the improved clinical performance of PEGylated interferon therapeutics: a molecular dynamics perspective
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: 2,3-Disubstituted-1,4-naphthoquinones containing an arylamine with trifluoromethyl group: synthesis, biological evaluation, and computational study
From the themed collection: Computational chemistry
Open Access Paper

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.

Graphical abstract: Elucidating the binding interaction of andrographolide with the plasma proteins: biophysical and computational approach
From the themed collection: Computational chemistry
Open Access Paper

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).

Graphical abstract: Discovery of new acetylcholinesterase and butyrylcholinesterase inhibitors through structure-based virtual screening
From the themed collection: Drug design and discovery
Paper

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.

Graphical abstract: 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
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: A comparative binding mechanism between human serum albumin and α-1-acid glycoprotein with corilagin: biophysical and computational approach
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: ESIPT blocked CHEF based differential dual sensor for Zn2+ and Al3+in a pseudo-aqueous medium with intracellular bio-imaging applications and computational studies
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: 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
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: Lipid monolayer disruption caused by aggregated carbon nanoparticles
From the themed collection: Computational chemistry
Paper

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).

Graphical abstract: Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: A molecular dynamics investigation on the cross-linking and physical properties of epoxy-based materials
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: A novel Gaussian-DAEM-reaction model for the pyrolysis of cellulose, hemicellulose and lignin
From the themed collection: Computational chemistry
Paper

Computer simulations of fibronectin adsorption on hydroxyapatite surfaces

Preferred orientation and adsorption states of FN-III10 (a) and FN-III7–10 (b).

Graphical abstract: Computer simulations of fibronectin adsorption on hydroxyapatite surfaces
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: Cellular entry of graphene nanosheets: the role of thickness, oxidation and surface adsorption
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: Surface functionalization of graphene quantum dots with small organic molecules from photoluminescence modulation to bioimaging applications: an experimental and theoretical investigation
From the themed collection: Computational chemistry
Paper

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.

Graphical abstract: First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs)
From the themed collection: Computational chemistry
36 items

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!

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