[HTML][HTML] CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular
studies to investigate the dynamics, energetics, and interactions of a wide range of …
studies to investigate the dynamics, energetics, and interactions of a wide range of …
β-keto amyrin isolated from Cryptostegia grandiflora R. br. inhibits inflammation caused by Daboia russellii viper venom: Direct binding of β-keto amyrin to …
KH Santhosh, V Krishna, K Kemparaju, H Manjunatha… - Toxicon, 2024 - Elsevier
The search for mechanism-based anti-inflammatory therapies is of fundamental importance
to avoid undesired off-target effects. Phospholipase A 2 (PLA 2) activity is a potential …
to avoid undesired off-target effects. Phospholipase A 2 (PLA 2) activity is a potential …
In-silico screening of missense nsSNPs in Delta-opioid receptor protein and their restoring tendency on MCRT interaction; focusing on dynamic nature
JP Simon, S Dong - International Journal of Biological Macromolecules, 2024 - Elsevier
Delta-opioid receptor protein (OPRD1) is one of the potential targets for treating pain. The
presently available opioid agonists are known to cause unnecessary side effects. To …
presently available opioid agonists are known to cause unnecessary side effects. To …
[HTML][HTML] The structure of the monobactam-producing thioesterase domain of SulM forms a unique complex with the upstream carrier protein domain
Nonribosomal peptide synthetases (NRPSs) are responsible for the production of important
biologically active peptides. The large, multidomain NRPSs operate through an assembly …
biologically active peptides. The large, multidomain NRPSs operate through an assembly …
[HTML][HTML] MolDy: Molecular dynamics simulation made easy
MI Khan, S Pathania, MW Al-Rabia… - …, 2024 - academic.oup.com
Results We have developed an end-to-end interactive MD simulation application, MolDy for
Gromacs. This front-end application provides a customizable user interface integrated with …
Gromacs. This front-end application provides a customizable user interface integrated with …
[HTML][HTML] Assessment of Kaistella jeonii esterase conformational dynamics in response to poly (ethylene terephthalate) binding
ESM Pinto, AT Mangini, LCC Novo, FG Cavatao… - Current Research in …, 2024 - Elsevier
The pervasive presence of plastic in the environment has reached a concerning scale, being
identified in many ecosystems. Bioremediation is the cheapest and most eco-friendly …
identified in many ecosystems. Bioremediation is the cheapest and most eco-friendly …