Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2
Namsani, Sadanandam, Pramanik, Debabrata, Khan, Mohd Aamir, Roy, Sudip, Singh, Jayant Kumar
Published in Journal of biomolecular structure & dynamics (29.08.2022)
Published in Journal of biomolecular structure & dynamics (29.08.2022)
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Journal Article
Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors
Kumawat, Amit, Namsani, Sadanandam, Pramanik, Debabrata, Roy, Sudip, Singh, Jayant K.
Published in Journal of biomolecular structure & dynamics (01.01.2022)
Published in Journal of biomolecular structure & dynamics (01.01.2022)
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Journal Article
Effect of salt on the adsorption of ionic surfactants at the air-water interface
Tiwari, Shubham, Namsani, Sadanandam, Singh, Jayant K.
Published in Journal of molecular liquids (15.08.2022)
Published in Journal of molecular liquids (15.08.2022)
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Journal Article
Coupling Reactor-scale and Feature-Scale Simulations: ProcessTwin™ for Unit Processes
Sathiyanarayanan, Rajesh, Namsani, Sadanandam, Meher, Kailash, Shivakumar, Gowdra Thippeswamy, Roy, Abhra, Stout, Phillip, Xu, Yi, Lei, Yu, Lei, Wei
Published in 2024 8th IEEE Electron Devices Technology & Manufacturing Conference (EDTM) (03.03.2024)
Published in 2024 8th IEEE Electron Devices Technology & Manufacturing Conference (EDTM) (03.03.2024)
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Conference Proceeding
Removal of Heavy Metal Ions Using a Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study
Anitha, K, Namsani, Sadanandam, Singh, Jayant K
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.07.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.07.2015)
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Journal Article
Extraction of Gd 3+ and UO 2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study
Sappidi, Praveenkumar, Namsani, Sadanandam, Ali, Sk. Musharaf, Singh, Jayant Kumar
Published in The journal of physical chemistry. B (25.01.2018)
Published in The journal of physical chemistry. B (25.01.2018)
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Journal Article
Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic(V) from Water
Bangari, Raghubeer S, Singh, Arun K, Namsani, Sadanandam, Singh, Jayant K, Sinha, Niraj
Published in ACS applied materials & interfaces (29.05.2019)
Published in ACS applied materials & interfaces (29.05.2019)
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Journal Article
Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study
Sappidi, Praveenkumar, Namsani, Sadanandam, Ali, Sk Musharaf, Singh, Jayant Kumar
Published in The journal of physical chemistry. B (25.01.2018)
Published in The journal of physical chemistry. B (25.01.2018)
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Journal Article
Direct Simulation of Ternary Mixture Separation in a ZIF‐8 Membrane at Molecular Scale
Namsani, Sadanandam, Ozcan, Aydin, Yazaydın, A. Özgür
Published in Advanced theory and simulations (01.11.2019)
Published in Advanced theory and simulations (01.11.2019)
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Journal Article
Extraction of Gd 3+ and UO 2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) With Octanol and Nitrobenzene: A Molecular Dynamics Study
Sappidi, Praveen Kumar, Namsani, Sadanandam, Ali, Sk Musharaf, Singh, Jayant Kumar
Published in The journal of physical chemistry. B (27.12.2017)
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Published in The journal of physical chemistry. B (27.12.2017)
Journal Article
Extraction of Gd3+ and UO2 2+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study
Sappidi, Praveenkumar, Namsani, Sadanandam, Ali, Sk. Musharaf, Singh, Jayant Kumar
Published in The journal of physical chemistry. B (25.01.2018)
Published in The journal of physical chemistry. B (25.01.2018)
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Journal Article