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Biological and Medicinal Chemistry

Working Paper

Identification of Potential Binders of the SARS-Cov-2 Spike Protein via Molecular Docking, Dynamics Simulation and Binding Free Energy Calculation

Dr. Chirag N. Patel, Dr. Prasanth Kumar S., Dr. Himanshu A. Pandya, Dr. Rakesh M. Rawal

Version 1 posted 12 May 2020

1,103

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

Niranjan Kumar, Rakesh Srivastava, Amresh Prakash, Andrew M Lynn

Version 1 posted 18 August 2020

671

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Catalysis

Working Paper

Low Cost, Easy Scalable High Entropy Alloy (HEA) FeCoNiZnGa for High-Efficiency Oxygen Evolution Reaction (OER)

Lalita Sharma, Nirmal Kumar, Rakesh Das, Khushu Tiwari, Chandra Sekhar Tiwary, Krishanu Biswas, Aditi Halder

Version 1 posted 07 December 2020

994

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Catalysis

Working Paper

Utilization of structural high entropy alloy for CO oxidation to CO2

Chandra Sekhar Tiwary, Anjali Sharma, Nirmal Kumar Katiyar, ARKO PARUI, Rakesh Das, Abhishek Singh, Sudhanshu Sharma, Krishanu Biswas

Version 1 posted 06 September 2021

514

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Biological and Medicinal Chemistry

Working Paper

Antiplasmodial diterpenoid alkaloid from Aconitum heterophyllum: Isolation, characterization, and UHPLC-DAD based quantification

Anmol -, Surekha Kumari, Rakesh Kumar, Raman Singh, Gaurav Aggarwal, Prakhar Agrawal, Dinkar Sahal, Upendra Sharma

Version 1 posted 26 October 2021

535

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Nanoscience

Working Paper

Angstrom-confined electrochemical synthesis of sub-unit cell non van der Waals 2D metal oxides

Dali Ji, Yunah Lee, Yuta Nishina, Kazuhide Kamiya, Rahman Daiyan, Xinyue Wen, Dewei Chu, Masamichi Yoshimura, Priyank Kumar, Daria Andreeva, Kostya Novoselov, Gwan-Hyoung Lee, Rakesh Joshi, Tobias Foller

Version 4 posted 17 April 2023

674

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Materials Science

Working Paper

Understanding water transport through graphene-based nanochannels via experimental control of slip length

Xinyue Wen, Tobias Foller, Xiaoheng Jin, Tiziana Musso, Priyank Kumar, Rakesh Joshi

Version 3 posted 10 August 2022

430

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Theoretical and Computational Chemistry

Working Paper

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

U. Deva Priyakumar, Divya B Korlepara, Vasavi C.S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar

Version 1 posted 07 August 2023

503

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Theoretical and Computational Chemistry

Working Paper

An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark

Amrita Manna, Bhavnesh Jangid, Rakesh Pant, Achintya Kumar Dutta

Version 2 posted 24 April 2024

215

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Theoretical and Computational Chemistry

Working Paper

Coarse Grained MD Simulation of Bulk and Interfacial Behavior of Mixture of CTAB/SDS Surfactants

Yogesh Badhe, Dharmendr Kumar, Rakesh Gupta, Vinay Jain, Beena Rai

Version 1 posted 22 August 2023

192

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Refine Search

12 results in Rakesh Kumar in Authors: Rakesh Kumar

Identification of Potential Binders of the SARS-Cov-2 Spike Protein via Molecular Docking, Dynamics Simulation and Binding Free Energy Calculation

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

Low Cost, Easy Scalable High Entropy Alloy (HEA) FeCoNiZnGa for High-Efficiency Oxygen Evolution Reaction (OER)

Utilization of structural high entropy alloy for CO oxidation to CO2

Antiplasmodial diterpenoid alkaloid from Aconitum heterophyllum: Isolation, characterization, and UHPLC-DAD based quantification

Angstrom-confined electrochemical synthesis of sub-unit cell non van der Waals 2D metal oxides

Understanding water transport through graphene-based nanochannels via experimental control of slip length

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

An efficient state-specific frozen natural orbital based equation of motion coupled cluster method for core-ionization energies: theory, implementation and benchmark

Coarse Grained MD Simulation of Bulk and Interfacial Behavior of Mixture of CTAB/SDS Surfactants

12 results in Authors: Rakesh Kumar