Driven by rapid advances in computer hardware and publicly available datasets over the past decade, deep learning has achieved tremendous success in the transformation of many computational disciplines. These novel technologies have had a considerable impact on computer-aided drug design as well, throughout all stages of the development pipeline.
Abstract: SARS-CoV-2 currently lacks effective first-line drug treatment. We present promising data from in silico docking studies of new Methisazone compounds (modified with calcium, Ca; iron, Fe; magnesium, Mg; manganese, Mn; or zinc, Zn) designed to bind more strongly to key proteins involved in replication of SARS-CoV-2.
The use of di-2-pyridyl ketone ((py)2CO) in lanthanide(III) chemistry has yielded neutral dinuclear complexes. The 1:1:1 Ln(NO3)3 ΖxH2O/(py)2CO/LiOH ΖH2O reaction mixtures in MeOH–EtOH afford the complexes [Ln2(NO3)3{(py)2C(OMe)O}2{(py)2- C(OH)O}] (Ln = Pr, 1; Ln = Eu, 2; Ln = Tb, 3; Ln = Er, 4).
The use of di-2-pyridyl ketone ((py)2CO)/SCN_ ‘‘blend’’ in erbium(III) chemistry has yielded mononuclear and dinuclear complexes. The ErIII/SCN_/(py)2CO reaction mixture in alcohols (MeOH, EtOH) gives complexes [Er(NCS)3{(py)2C(OR)(OH)}3] (R = Me (1), Et (2)), where (py)2C(OR)(OH) is the neutral hemiacetal derivative of (py)2CO. Incorporation of hydroxides in the methanolic reaction system leads to the isolation of [Er2(NCS)3{(py)2C(OMe)O}3(MeOH)] (3).
The photophysical behavior of 2,2-bipyrimidine has been studied alone and in the presence of several lanthanide or other metal ions. This substance, which is employed as bridging ligand in homo- and hetero-dinuclear complexes, can form stable complexes with luminescent lanthanide ions like Eu3+ and Tb3+. Complexes precipitated from common solvents are crystalline with a structure that consists of discrete, centrosymmetric dinuclear entities with a planar ligand configuration.
This work aims at resolving the discrepancy between theoretical predictions on the physical adsorption of molecular hydrogen on carbonaceous solids, by exploiting molecular dynamics simulations of the adsorption process. In continuance of our previous work, three models were constructed for the depiction of the microporous carbonaceous structure.
This work investigates the adsorption of hydrogen into microporous carbonaceous adsorbents via the use of Molecular Dynamics simulations at atomic scale. Different 3D models of known carbonaceous structures were built with HyperChem computational chemistry package, and the adsorption process was investigated at nano sec time scale. The effects of different pore sizes, shapes and temperatures were revealed. Minimum pore sizes for adsorption initiation was identified at 5.5A. This results also suggests manufacturing details for separation membranes and hydrogen storage media based on physisorption.
Molecular Dynamics study of Hydrogen physisorption on altered [modified] graphene based carbonaceous microporous solids. A sophisticated approach to investigate the effect of changes in the micro structure of graphene surfaces on hydrogen adsorption at a wide range of temperatures. Investigations included both chemical and structural modifications of the microporous solid adsorbent. Work has been published into 'Microporous and Mesoporous materials'.
