A Free Energy Based Mathematical Study for Molecular Motors1

The Molecular Symmetry Group Theory for Trimethylamine-BH3 Addend(BH3 Free of Rotation)

Molecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors

Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...

Molecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors

Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...

Molecular Docking Based on Virtual Screening, Molecular Dynamics and Atoms in Molecules Studies to Identify the Potential Human Epidermal Receptor 2 Intracellular Domain Inhibitors

Human epidermal growth factor receptor 2 (HER2) is a member of the epidermal growth factor receptor family having tyrosine kinase activity. Overexpression of HER2 usually causes malignant transformation of cells and is responsible for the breast cancer. In this work, the virtual screening, molecular docking, quantum mechanics and molecular dynamics methods were employed to study protein–ligand ...

Phylogenetic Analysis of Beta-Glucanase Producing Actinomycetes Strain TBG-CH22 - A Comparison of Conventional and Molecular Morphometric Approach

Actinomycetes are inexhaustible producers of commercially valuable metabolites, are continually screened for beneficial compounds. The taxonomic and phylogenetic study of novel actinomycetes strains are mostly based on conventional methods and primary DNA structure of 16s rRNA. Although 16s rRNA sequence is well accepted in phylogeny studies, its secondary structures have not been widely used. ...