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Hire Dr. Sandeep Y.

India

USD 15 /hr

Computational Chemist & Drug Discovery Expert | PhD | Specialized in Molecular Modeling, Docking & AI/ML in Chemistry

Profile Summary

I am a computational chemist (PhD, SRM Institute of Science and Technology) specializing in in silico drug discovery and biomolecular interaction studies. My skills include molecular docking, molecular dynamics, DFT calculations, and AI/ML applications using AutoDock, GROMACS, Gaussian, and related tools. My research spans protein–ligand interactions, pesticide–protein binding, DES stability, and green nanomaterials. I integrate computational and experimental insights to probe biomolecular stability and toxicity. I have published multiple peer-reviewed papers (300+ citations, h-index: 9), received “Best Oral Presentation” awards, and presented internationally. I hold an MSc in Chemistry from IIT Guwahati and a BSc (Hons.) from the University of Delhi. Additional strengths: statistical analysis, scientific writing, and collaborative research across chemistry and life sciences.

Subject Matter Expertise

• ☆ Chemoinformatics
• ☆ Electrochemistry
• ☆ Computational Chemistry
• ☆ Computational Biology

Services

• Writing

Writing Technical Writing, Copywriting

Work Experience

PhD

SRM Institute of Science and Technology

February 2022 - Present

Education

PhD (Chemistry)

SRM Institute Of Science & Technology ( Deemed University) - India

January 2022 - July 2025

MSc

Indian Institute of technology, Guwahati

June 2018 - September 2020

BSc (Hons)

University of Delhi

June 2014 - July 2017

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Gasa, B., Kabane, B., Deenadayalu, N., Yadav, S., Prajapat, A., Singh, P., Bahadur, I.(2025). Molecular dynamic insight into imidazolium based deep eutectic solvent comprising carboxylic acids (C2 and C3): Experiments and DFT approach . Journal of Molecular Liquids. 424.

Grover, A., Lal, K., Kumar, A., Kumari, P., Jaglan, S., Yadav, S., Singh, P., Om, H.(2025). DHA-indole-triazole hybrids: Click mediated synthesis, antimicrobial, antibiofilm and In Silico studies . Journal of Molecular Structure. 1335.

Raman, A.P.S., Yadav, S., Singh, R., Kaushik, N.K., Kaushik, N., Jain, P., Singh, P., Kumari, K.(2025). GO modified with amino-acid based EMs to sense noscapine using experimental and computational approaches . Microchemical Journal. 212.

Aslam, M., Yadav, S., Singh, M.B., Nand, B., Singh, P., Pandey, G., Tomar, N., Kumari, K., Chandra, R., Singh, S.(2025). An insight for the sensing ability of graphene oxide for pymetrozine through electrochemical studies, in silico studies, and experimental approaches . Journal of the Indian Chemical Society. 102. (7).

Massey, I., Yadav, S., Kumar, D., Maharia, R.S., Kumari, K., Singh, P.(2025). An insight for the inhibition of anxiolytic and anti-convulsant effects in zebrafish using the curcumins via exploring molecular docking and molecular dynamics simulations . Molecular Diversity. 29. (1). p. 439-455.

Raman, A.P.S., Mishra, V.K., Yadav, S., Singh, P., Jain, P., Kumari, K.(2025). A Mini Review on Electrochemical Nano-biosensors in Detection of Drugs/Pesticides . Indian Journal of Microbiology. 65. (1). p. 216-234.

Sandeep Yadav, Ayushi Prajapat, Mohd. Aslam, Sandeep Kumar, Bakusele Kabane, Indra Bahadur, Mostafizur Rahaman, Prashant Singh, Thishana Singh (2024). Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach . Journal of Computational Biophysics and Chemistry.

Sandeep Yadav, Ayushi Prajapat, Mohd. Aslam, Sandeep Kumar, Kabane Bakusele, Indra Bahadur, Mostafizur Rahamang, Prashant Singh, Thishana Singh (2024). Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach . Journal of Computational Biophysics and Chemistry.

Sandeep Yadav, Vijay Kumar, Priya Kumari, Kamlesh Kumari, Sundeep Jaglan, Kashmiri Lal (2024). Molecular Docking and Molecular Dynamics Simulations of Synthesized Thiazole‐Isatin‐1,2,3‐triazole Hybrids as Promising Inhibitors for DNA Gyrase and 14α‐Sterol Demethylase . Chemistry & Biodiversity.

Sandeep Yadav, Durgesh Kumar, Haritma Chopra, Ishita Bhatt, Ritu Gabba, Ankita Chaudhary, PRASHANT SINGH (2024). Investigating the Potential of 2‐Ethylbutyl‐(Phenoxy)phosphoryl‐D‐Alaninate Against RNA‐Dependent RNA Polymerase (RdRp) of SARS‐CoV‐2 . Chemistry & Biodiversity.

Sandeep Yadav, Shubham Sewariya, Madhur Babu Singh, Bhoomi Sachdeva, Prashant Singh, Ramesh Chandra, Srikant Kukreity, Sandeep Kumar Singh, Kamlesh Kumari (2024). Employing Spectroscopic, Electrochemical, and In Silico Research to Investigate the Interaction of Ofloxacin, Antibacterial Drug With the Haemoglobin . ChemistrySelect.

Yadav, S., Sewariya, S., Raman, A.P.S., Arun, Singh, P., Chandra, R., Jain, P., Singh, A., Kumari, K.(2024). A multifaceted approach to investigate interactions of thifluzamide with haemoglobin . International Journal of Biological Macromolecules. 282.

Yadav, S., Raman, A.P.S., Sewariya, S., Singh, P., Jain, P., Chandra, R., Kumari, K.(2024). Binding Studies Between Dinotefuran and Bovine Serum Albumin Using Multiple Analytical Approaches . ChemistrySelect. 9. (44).

Kumar, V., Kumari, P., Yadav, S., Kumari, K., Jaglan, S., Lal, K.(2024). Molecular Docking and Molecular Dynamics Simulations of Synthesized Thiazole-Isatin-1,2,3-triazole Hybrids as Promising Inhibitors for DNA Gyrase and Sterol 14α-Demethylase . Chemistry and Biodiversity. 21. (10).

Yadav, S., Prajapat, A., Aslam, M., Kumar, S., Kabane, B., Bahadur, I., Rahaman, M., Singh, P., Singh, T.(2024). Insights into DES Stability and Reactivity with Carboxylic Acids: A Computational Approach . Journal of Computational Biophysics and Chemistry. 23. (10). p. 1303-1323.

Babu Singh, M., Himani, Yadav, S., Singh, P.(2024). A Theoretical Study To Understand the Impact of Mpro of nCoV on the Hormones . ChemistrySelect. 9. (8).

Yadav, S., Sewariya, S., Singh, P., Chandra, R., Jain, P., Kumari, K.(2024). Analytic and In Silico Methods to Understand the Interactions between Dinotefuran and Haemoglobin . Chemistry and Biodiversity. 21. (8).

Yadav, S., Sewariya, S., Babu Singh, M., Sachdeva, B., Singh, P., Chandra, R., Kukreity, S., Singh, S.K., Kumari, K.(2024). Employing Spectroscopic, Electrochemical, and In Silico Research to Investigate the Interaction of Ofloxacin, Antibacterial Drug With the Haemoglobin . ChemistrySelect. 9. (20).

Yadav, S., Raman, A.P.S., Singh, M.B., Massey, I., Singh, P., Verma, C., AlFantazi, A.(2024). Green nanoparticles for advanced corrosion protection: Current perspectives and future prospects . Applied Surface Science Advances. 21.

Yadav, S., Aslam, M., Prajapat, A., Massey, I., Nand, B., Kumar, D., Kumari, K., Pandey, G., Verma, C., Singh, P., et al.(2024). Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations . Scientific Reports. 14. (1).

Yadav, S., Kumar, D., Chopra, H., Bhatt, I., Chaudhary, A., Gabba, R., Singh, P.(2024). Investigating the Potential of 2-Ethylbutyl-(Phenoxy)phosphoryl-D-Alaninate Against RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 . Chemistry and Biodiversity. 21. (10).

Sandeep Yadav, Alka, Vijay K. Vishvakarma, Prashant Singh, Pallavi Jain (2023). <i>In Vitro</i>, <i>In Silico</i>, ADME and Theoretical Analysis of Mn(II) and Co(II) Complexes Derived from Methyl‐(<i>Z)</i>‐<i>N</i>′‐Carbamothioylcarbamohydrazonate Schiff Base Ligand . Chemistry &amp; Biodiversity.

Kumar, A., Lal, K., Kumar, V., Murtaza, M., Jaglan, S., Paul, A.K., Yadav, S., Kumari, K.(2023). Synthesis, antimicrobial, antibiofilm and computational studies of isatin-semicarbazone tethered 1,2,3-triazoles . Bioorganic Chemistry. 133.

Jain, P., Vishvakarma, V.K., Singh, P., Yadav, S., Kumar, R., Chandra, S., Kumar, D., Misra, N.(2023). Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis** . Chemistry and Biodiversity. 20. (8).

Alka, Vishvakarma, V.K., Yadav, S., Singh, P., Jain, P.(2023). In Vitro, In Silico, ADME and Theoretical Analysis of Mn(II) and Co(II) Complexes Derived from Methyl-(Z)-N′-Carbamothioylcarbamohydrazonate Schiff Base Ligand . Chemistry and Biodiversity. 20. (6).

Yadav, S., Sewariya, S., Chandra, R., Singh, P., Kumar, A., Jain, P., Sachdeva, S., Kumari, K.(2023). An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine . Journal of Physical Organic Chemistry. 36. (7).

Alka, Yadav, S., Singh, P., Jain, P.(2022). Polymeric membranes as sustainable material for water desalination: a review . Desalination and Water Treatment. 269. p. 1-20.

Yadav, S., Singh Raman, A.P., Meena, H., Goswami, A.G., Bhawna, Kumar, V., Jain, P., Kumar, G., Sagar, M., Rana, D.K., et al.(2022). An Update on Graphene Oxide: Applications and Toxicity . ACS Omega. 7. (40). p. 35387-35445.

Sandeep Yadav, Prashant Singh, Vijay K Vishvakarma, Bhaskarnand Pan, Mohd Aslam, Jaibeer Yadav, Anita Yadav, Kamlesh Kumari, Rajan Patel, Ramesh Chandra (2017). Computational docking studies of Noscapines: A potential bioactive agent . American Journal of Pharmacology and Pharmacotherapeutics.

BOOK CHAPTER

Yadav, S., Singh, P., Jain, P., Kumari, K., Kabane, B., Katata-Seru, L.M., Bahadur, I.(2025). Introduction of Sustainable Nanotechnology and Its Potentiality . Sustainable Nanomaterials for Treatment and Diagnosis of Infectious Diseases. p. 1-21.

Yadav, S., Jain, P., Singh, P.(2024). Solar Energy Concentrator Research: Past and Present . Solar Energy Concentrators: Essentials and Applications. p. 121-136.

Massey, I., Yadav, S., Vishvakarma, V.K., Singh, P.(2024). Future Perspectives on Graphene Oxide and Graphyne in Detecting Cancer and Other Diseases . Biosensors Based on Graphene, Graphene Oxide and Graphynes for Early Detection of Cancer. p. 266-278.

Yadav, S., Raman, A.P.S., Lal, K., Jain, P., Singh, P.(2024). Microwave- and Ultrasonic-Assisted Coupling Reactions . Green Chemical Synthesis with Microwaves and Ultrasound. p. 133-155.

Yadav, S., Lotlecar, S.G., Singh, P., Jain, P.(2024). Effects of Nanodiamonds on Cancer Cells . Biosensors Based on Graphene, Graphene Oxide and Graphynes for Early Detection of Cancer. p. 53-60.

Yadav, S., Singh Raman, A.P., Singh, P., Jain, P.(2024). Introduction to Batteries and Energy Storage . Advanced Materials for Batteries: Advantage, Disadvantage, and Future Applications. p. 1-17.

Yadav, S., Raman, A.P.S., Singh, M.B., Jain, P., Singh, P., Kumari, K.(2023). Naphthyridine, Phthalocyanine, and Their Derivative-based Corrosion Inhibitors . Handbook of Heterocyclic Corrosion Inhibitors: Principles and Applications. p. 96-109.

OTHER

Sandeep Yadav, Pallavi Jain, Prashant Singh (2024). Solar Energy Concentrator Research . Solar Energy Concentrators.

Sandeep Yadav, Pallavi Jain, Prashant Singh (2024). Ferroic Materials . Ferroic Materials‐Based Technologies.