Themed collection Computational chemistry

Potential drug candidates derived from natural sources are posed for the development of anti-SARS CoV-2 therapeutics.

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.

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.

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

Pseudodiradical structures and GEDT involved in the C–C single bond formation in non-polar, polar and ionic organic reactions.

A novel and comprehensive review on multiscale modelling and numerical simulation methods with relevance for lithium ion batteries R&D.

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

Herein, we report an eco-friendly synthesis of a new series of quinazolinone-based derivatives as potential PARP-1 inhibitors.

The 2019 CoRE MOF database was cleaned by identifying structures containing isolated atoms, overlapping atoms, misplaced hydrogens, and under/over-bonded carbons.

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.

Leucine functionalized graphene oxide chemisorbed on a 111 surface AZ13 magnesium alloy via edge functional groups.

A new method was developed to compute atom-in-material polarizabilities and dispersion coefficients for diverse material types.

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.

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.

A new epoxy monomer, namely, tetraglycidyl-1,2-aminobenzamide (ER), was synthesized by condensation of the amines with epichlorohydrin in a basic medium.

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).

We parallelize the DDEC6 method to efficiently compute net atomic charges, atomic spin moments, and bond orders in diverse materials.

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.

A new method to compute accurate bond orders for metallic, covalent, polar-covalent, ionic, multi-centered, aromatic, dative, dispersion, and hydrogen bonding.

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.

A phytochemical andrographolide is an anticancer agent with a stable conformation that strongly binds to the plasma proteins.

Small molecule cholinesterase (ChE) inhibitors represent one of the most effective therapeutic strategies for the treatment of Alzheimer's disease (AD).

Carbon nanotubes and amino acids have a high potential to offer specific advantages as the transducer and the recognition elements of biosensors.

We introduce a new atomic population analysis method that performs exceptionally well across an extremely broad range of periodic and non-periodic material types.

DDEC6 atomic population analysis gives excellent performance for small and large molecules, porous solids, dense solids, solid surfaces, organometallic complexes, nanoclusters, and magnetic materials.

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.

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.

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.

Carbon nanoparticles (CNP) have significant impact on the Pulmonary Surfactant (PS), the first biological barrier in the respiratory system.

A QNAR model, available online through Enalos InSilicoNano platform, has been developed and validated for the risk assessment of nanoparticles (NPs).

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.

The proposed double Gaussian-DAEM-reaction model based on the multi-peaks method for describing the pyrolysis processes of hemicellulose and lignin.

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

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.

Surface chemistry of graphene quantum dots functionalized with small organic molecules was systematically investigated to reveal luminescence enhancement mechanism.

The {001} facet-dependent photocatalysis in BiOXs results from high stability, efficient separation of e⁻-h⁺ pairs, and fewer recombination centers.