Evaluation of Sox2 binding affinities for distinct DNA patterns using steered molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2017 at "FEBS Open Bio"
DOI: 10.1002/2211-5463.12316
Abstract: Transcription factors (TFs) are gene expression regulators that bind to DNA in a sequence‐specific manner and determine the functional characteristics of the gene. It is worthwhile to study the unique characteristics of such specific TF‐binding… read more here.
Keywords: dna; molecular dynamics; distinct dna; steered molecular ... See more keywords
Molecular dynamics provides new insights into the mechanism of calcium signal transduction and interdomain interactions in cardiac troponin
Sign Up to like & getrecommendations! Published in 2020 at "FEBS Open Bio"
DOI: 10.1002/2211-5463.13009
Abstract: Understanding the regulation of cardiac muscle contraction at a molecular level is crucial for the development of therapeutics for heart conditions. Despite the availability of atomic structures of the protein components of cardiac muscle thin… read more here.
Keywords: molecular dynamics; cardiac muscle; cardiac troponin; tnc ... See more keywords
Design, synthesis, biological evaluation, and molecular dynamics of novel cholinesterase inhibitors as anti‐Alzheimer's agents
Sign Up to like & getrecommendations! Published in 2019 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.201800352
Abstract: A series of novel chroman‐4‐one derivatives were designed and synthesized successfully with good to excellent yield (3a–l). In addition, the obtained products were evaluated for their cholinesterase (ChE) inhibitory activities. The results show that among… read more here.
Keywords: design synthesis; cholinesterase; biological evaluation; molecular dynamics ... See more keywords
Evaluation of in vitro effect, molecular docking, and molecular dynamics simulations of some dihydropyridine-class calcium channel blockers on human serum paraoxonase 1 (hPON1) enzyme activity.
Sign Up to like & getrecommendations! Published in 2023 at "Biotechnology and applied biochemistry"
DOI: 10.1002/bab.2467
Abstract: Paraoxonase 1 (PON1) was purified 148.80-fold in 37.92% yield by hydrophobic interaction chromatography technique. The purity of PON1 was checked by SDS PAGE with a single band of 43 kDa. The in vitro effects of… read more here.
Keywords: molecular docking; channel blockers; calcium channel; molecular dynamics ... See more keywords
Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein
Sign Up to like & getrecommendations! Published in 2022 at "Bioessays"
DOI: 10.1002/bies.202200060
Abstract: The SARS‐CoV‐2 virus is responsible for the COVID‐19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light… read more here.
Keywords: molecular dynamics; dynamics studies; studies reveal; spike protein ... See more keywords
Exploring the influence of hyperthermophilic protein Ssh10b on the stability and conformation of RNA by molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2018 at "Biopolymers"
DOI: 10.1002/bip.23068
Abstract: The hyperthermophilic Ssh10b from Sulfolobus shibatae is a member of the Sac10b family, which binds RNA in vivo as a physiological substrate, and it has been postulated to play a key role in chromosomal organization… read more here.
Keywords: protein; ssh10b; molecular dynamics; rna ... See more keywords
Identification of preferred multimodal ligand‐binding regions on IgG1 FC using nuclear magnetic resonance and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2020 at "Biotechnology and Bioengineering"
DOI: 10.1002/bit.27611
Abstract: In this study, the binding of multimodal chromatographic ligands to the IgG1 FC domain were studied using nuclear magnetic resonance and molecular dynamics simulations. Nuclear magnetic resonance experiments carried out with chromatographic ligands and a… read more here.
Keywords: multimodal ligand; magnetic resonance; nuclear magnetic; molecular dynamics ... See more keywords
Front Cover: Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations (ChemMedChem 13/2021)
Sign Up to like & getrecommendations! Published in 2021 at "ChemMedChem"
DOI: 10.1002/cmdc.202100444
Abstract: The Front Cover summarizes the computational pipeline which characterises HT-SuMD, a computational protocol exploiting supervised molecular dynamics simulations to perform the posing of a small fragment library. In this study, HT-SuMD accuracy in anticipating the… read more here.
Keywords: front cover; molecular dynamics; supervised molecular; cover inspecting ... See more keywords
Insights into the role of water concentrations on nanomechanical behavior of type I collagen-hyaluronan interfaces in annulus fibrosus: A molecular dynamics investigation.
Sign Up to like & getrecommendations! Published in 2023 at "International journal for numerical methods in biomedical engineering"
DOI: 10.1002/cnm.3713
Abstract: Multi-faceted deformation capabilities of Annulus Fibrosus (AF) results from an intricate mechanical design by nature. Wherein, organization and interactions between the constituents, collagen type I (CI), collagen type II (C2), hyaluronan, aggrecan, and water are… read more here.
Keywords: type collagen; water; molecular dynamics; water concentrations ... See more keywords
Molecular dynamics investigation of soliton propagation in a two‐dimensional Yukawa liquid
Sign Up to like & getrecommendations! Published in 2020 at "Contributions to Plasma Physics"
DOI: 10.1002/ctpp.201900197
Abstract: We investigate via molecular dynamics simulations the propagation of solitons in a two‐dimensional many‐body system characterized by Yukawa interaction potential. The solitons are created in an equilibrated system by the application of electric field pulses.… read more here.
Keywords: propagation; magnetic field; two dimensional; molecular dynamics ... See more keywords
Recent studies of docking and molecular dynamics simulation for liquid‐phase enantioseparations
Sign Up to like & getrecommendations! Published in 2019 at "ELECTROPHORESIS"
DOI: 10.1002/elps.201800493
Abstract: Liquid‐phase enantioseparations have been fruitfully applied in several fields of science. Various applications along with technical and theoretical advancements contributed to increase significantly the knowledge in this area. Nowadays, chromatographic techniques, in particular HPLC on… read more here.
Keywords: phase; molecular dynamics; phase enantioseparations; liquid phase ... See more keywords