Publications by authors named "Jayant Kumar Singh"

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Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2.
Sadanandam Namsani, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy, Jayant Kumar Singh

J Biomol Struct Dyn· September 2022

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Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway.
Debabrata Pramanik, Aiswarya B Pawar, Sudip Roy, Jayant Kumar Singh

J Comput Chem· July 2022

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Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective.
Showkat Hassan Mir, Vivek Kumar Yadav, Jayant Kumar Singh

ACS Omega· June 2020

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Validation of Salivary Markers, IL-1β, IL-8 and Lgals3bp for Detection of Oral Squamous Cell Carcinoma in an Indian Population.
Prerana Singh, Jitendra K Verma, Jayant Kumar Singh

Sci Rep· April 2020

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Boron-Carbon-Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory.
Showkat Hassan Mir, Vivek Kumar Yadav, Jayant Kumar Singh

ACS Omega· February 2019

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Formation patterns of water clusters in CMK-3 and CMK-5 mesoporous carbons: a computational recognition study.
Xuan Peng, Surendra Kumar Jain, Jayant Kumar Singh, Anqi Liu, Qibing Jin

Phys Chem Chem Phys· June 2018

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Extraction of Gd and UO Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study.
Praveenkumar Sappidi, Sadanandam Namsani, Sk Musharaf Ali, Jayant Kumar Singh

J Phys Chem B· January 2018

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