Reactor configuration, operations and structural catalyst design in process intensification of catalytic reactors: A review

GA Tafete, NG Habtu - Chemical Engineering and Processing-Process …, 2023 - Elsevier
Catalytic reactors are playing a vital role in many process industries especiallyby advancing
chemical transformations in a sustainable wayand at a reseonable cost. However, catalytic …

Adsorptive behavior of zeolitic imidazolate framework-8 towards anionic dye in aqueous media: Combined experimental and molecular docking study

J Panda, JK Sahoo, PK Panda, SN Sahu… - Journal of Molecular …, 2019 - Elsevier
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 …

Reorientational jump dynamics and its connections to hydrogen bond relaxation in molten acetamide: An all-atom molecular dynamics simulation study

S Das, R Biswas, B Mukherjee - The Journal of Physical Chemistry …, 2015 - ACS Publications
Here we report results from our molecular dynamics simulations on orientational relaxation
and hydrogen bond dynamics of molten acetamide. Signatures for orientational jumps have …

Bioactive compounds from Pandanous fascicularis as potential therapeutic candidate to tackle hepatitis a inhibition: Docking and molecular dynamics simulation …

M Moharana, SK Pattanayak, F Khan - Journal of Biomolecular …, 2023 - Taylor & Francis
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 …

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 …

Effect of water on solvation structure and dynamics of ions in the peptide bond environment: importance of hydrogen bonding and dynamics of the solvents

SK Pattanayak, S Chowdhuri - The Journal of Physical Chemistry …, 2011 - ACS Publications
The solvation structure and dynamics of ions in aqueous N-methylacetamide (NMA)
solutions are calculated using classical molecular dynamics simulations. Our results are …

Impact of mutation on podocin protein involved in type 2 nephrotic syndrome: Insights into docking and molecular dynamics simulation study

SN Sahu, M Moharana, R Sahu… - Journal of Molecular …, 2019 - Elsevier
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 …

Structural relaxation, viscosity, and network connectivity in a hydrogen bonding liquid

S Perticaroli, B Mostofian, G Ehlers… - Physical Chemistry …, 2017 - pubs.rsc.org
In liquids, the ability of neighboring molecules to rearrange and jostle past each other is
directly related to viscosity, the property which describes the propensity to flow. The …

Effects of concentrated NaCl and KCl solutions on the behaviour of aqueous peptide bond environment: single-particle dynamics and H-bond structural relaxation

SK Pattanayak, S Chowdhuri - Molecular Physics, 2013 - Taylor & Francis
The effects of salt concentrations on the structure, dynamics and hydrogen bond structural
relaxation properties of∼ 1.10 M aqueous N-methylacetamide (NMA) solution at 308 K are …

Effects of methanol on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide solution

SK Pattanayak, S Chowdhuri - Journal of Molecular Liquids, 2014 - Elsevier
The effect of methanol on the hydrogen bonding structure and dynamics in aqueous solution
of N-methylacetamide (NMA) is investigated by classical molecular dynamics simulations …