Adsorptive behavior of zeolitic imidazolate framework-8 towards anionic dye in aqueous media: Combined experimental and molecular docking study
In the present work, zeolitic imidazole framework-8 (ZIF-8), a special class of metal organic
framework (MOF) was prepared under a cleaner and greener synthesis route. ZIF-8 was …
framework (MOF) was prepared under a cleaner and greener synthesis route. ZIF-8 was …
Evaluation of binding performance of bioactive compounds against main protease and mutant model spike receptor binding domain of SARS-CoV-2: Docking, ADMET …
Phytochemicals present in medicinal plants have a variety of biological activities that help to
combat against diseases. As part of efforts to study the binding performance of different …
combat against diseases. As part of efforts to study the binding performance of different …
Bioactive compounds from Pandanous fascicularis as potential therapeutic candidate to tackle hepatitis a inhibition: Docking and molecular dynamics simulation …
Due to extensive pharmacological research, medicinal plants the underpinning of
indigenous herbal serve as a possible source of key compounds for the development of new …
indigenous herbal serve as a possible source of key compounds for the development of new …
Molecular docking and molecular dynamics simulation studies on PLCE1 encoded protein
SN Sahu, SK Pattanayak - Journal of Molecular Structure, 2019 - Elsevier
Phospholipase C epsilon gene (PLCE1) is encoded the 1-phosphatidylinositol 4, 5-
bisphosphate phosphodiesterase ɛ-1 protein. This protein is characterized by the fetal onset …
bisphosphate phosphodiesterase ɛ-1 protein. This protein is characterized by the fetal onset …
Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and …
Hepatitis C virus has a major role in spreading chronic liver disease and hepatocellular
carcinoma. Factors such as high costs, pharmacological side effects, and the development …
carcinoma. Factors such as high costs, pharmacological side effects, and the development …
Efficient removal of two anionic dyes by a highly robust zirconium based metal organic framework from aqueous medium: Experimental findings with molecular …
Abstract A Zr (IV) based Metal Organic Framework (MOF), UiO-66 has been synthesized by
hydrothermal method, and its application for adsorption of two industrially important anionic …
hydrothermal method, and its application for adsorption of two industrially important anionic …
Ab initio molecular dynamics study of aqueous solutions of magnesium and calcium nitrates: hydration shell structure, dynamics and vibrational echo spectroscopy
B Das, A Chandra - The Journal of Physical Chemistry B, 2022 - ACS Publications
Ab initio molecular dynamics simulations are performed to study the hydration shell
structure, dynamics, and vibrational echo spectroscopy of aqueous Mg (NO3) 2 and Ca …
structure, dynamics, and vibrational echo spectroscopy of aqueous Mg (NO3) 2 and Ca …
Impact of mutation on podocin protein involved in type 2 nephrotic syndrome: Insights into docking and molecular dynamics simulation study
Podocin is expressed in the nephrotic tissues and its mutation inside the gene have been
associated to familial idiopathic type 2 nephrotic syndrome. Here we have analyzed the …
associated to familial idiopathic type 2 nephrotic syndrome. Here we have analyzed the …
Effects of stearyl alcohol monolayer on the structure, dynamics and vibrational sum frequency generation spectroscopy of interfacial water
B Das, A Chandra - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The structure, dynamics and vibrational spectroscopy of a water surface covered by a
monolayer of stearyl alcohol (STA) are investigated by means of molecular dynamics …
monolayer of stearyl alcohol (STA) are investigated by means of molecular dynamics …
First-Principles Simulation Study of Vibrational Spectral Diffusion and Hydrogen Bond Fluctuations in Aqueous Solution of N-Methylacetamide
We have presented a first-principles simulation study of the vibrational spectral diffusion and
hydrogen bond dynamics in an aqueous solution of N-methylacetamide (NMA). We have …
hydrogen bond dynamics in an aqueous solution of N-methylacetamide (NMA). We have …