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Investigation of the substituted—titanium nanocages using computational chemistry
We are investigated substitution effects of titanium heteroatoms on band gap, charge and local reactivity of C20-nTin hete...
Experimental and theoretical study of the physicochemical properties of the novel imidazole-based eutectic solvent
Volume 118, January 2023, 108319Highlights•Imidazole and Monoethanolamine (MEA) were used for the first time to synthesize...
Rational design of thermophilic CYP119 for progesterone hydroxylation by in silico mutagenesis and docking screening
Volume 118, January 2023, 108323Highlights•In silico saturation mutagenesis of CYP119 was performed to increase progestero...
Three-dimensional multiscale modeling of nanoindentation
Concurrent multiscale methods have been developed to reduce the degrees of freedom and reduce the effects of boundary cond...
Discovery of novel potential CRBN modulators through structure-based virtual screening and bioassay
Volume 117, December 2022, 108325Highlights•The multilayer virtual screening methods were used to discover novel CRBN modu...
PIPs from Fragaria vesca: A structural analysis of native and mutated protein
Aquaporins are an ancient family of membrane channel proteins present in all eukaryotes and most prokaryotes, and apart fr...
A bibliometric analysis of the Journal of Molecular Graphics and Modelling: An update
Volume 117, December 2022, 108313AbstractThis paper provides a bibliometric review of the articles published in the Journa...
Point mutation consideration in CcO protein of the electron transfer chain by MD simulation
In Acidithiobacillus ferrooxidans, proteins such as CcO are present in the electron transport pathway. They cause ferrous ...
Efficient hole transport materials based on naphthyridine core designed for application in perovskite solar photovoltaics
Naphthyridine-based compounds with a donor−acceptor−donor (D-A-D) skeleton were considered as hole transport materials (HT...
The origins of the Journal
Volume 117, December 2022, 108301AbstractAn account of the origins of The Journal of Molecular Graphics, now the Molecular...
A deep learning method for predicting molecular properties and compound-protein interactions
Predicting molecular properties and compound-protein interactions (CPIs) are two important areas of drug design and discov...
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts
The gas-phase hydroaminoalkylation reaction of propene catalyzed by group 4 (M = Ti, Zr and Hf) metal amido complexes [(≡S...
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study
It is generally recognized that developing effective methods for selective oxidation of hydrocarbons to generate more usef...