• Assistant Professor and Ramalingaswami Fellow [July 2020 – Present], Birla Institute of Technology (BIT), Mesra, Ranchi, India
• Assistant Professor and Ramalingaswami Fellow [July 2018 – June 2020], National Institute of Pharmaceutical Education & Research (NIPER), Ahmedabad, India
• Postdoctoral Researcher [June 2013 – June 2018] University of Konstanz, Konstanz, Germany
• Postdoctoral Researcher [December 2012 – May 2013] Max Planck Institute for Polymer Research, Mainz, Germany
• Project Scientist [July 2012 – November 2012] Indian Institute of Technology Kanpur, Kanpur, India

Our lab primarily focuses on applying Computational Biophysics/Chemistry, Bioinformatics, and AI-based approaches to investigate, design and develop novel drug candidates targeted toward the therapeutic intervention of cancer-causing biomarkers and Alzheimer's Disease. Other arms of our research group focus on intelligent nanomaterial design for applications in biomedical engineering.

Website of the Research Group: Advanced Biocomputing Lab

• Vishnu Ji Ram Memorial Award by the Indian Society of Chemists & Biologists (ISCB) during the 27^th ISCBC International Conference-2022
• Received the prestigious “Ramalingaswami Fellowship -2019”.
• “Biophysical Society-USA Travel Award -2010”.
• Received the international travel grants from DST, CSIR, INSA and other funding agencies.

2025

43. Aditya Swaroop Chaudhary, Chandrima Modak, Bhavinkumar Gayakvad, Indrani Biswas and Alok Jain*, Design and Characterization of pH-Responsive DGEA-Derived Peptide Scaffolds: A Comprehensive Molecular Dynamics Simulation Study, ACS Appl. Bio Mater. (2025)

42. Aastha Tiwari, Ravinder Singh, Shubham Kumar, Aditya Sunkaria* and Alok Jain*, From Plant to Pathway: Molecular Mechanisms of Ruscogenin in Preventing Amyloid-Beta Aggregation through Computational and Experimental Approaches, ACS Chem. Neurosci. (2025), 16, 3, 500-503.

2024

41. Preethi Parameswaran, Darshan Contractor, Vaishnavi Kalmegh, Bharatkumar Chaudhary, Saumya Kapoor, Satyasheel Sharma, Alok Jain* and Amit Shard*, Computational Design, Chemical Synthesis, and Bioevaluation of Pyrimidinyl-Indoles for Targeting Breast Cancer Cells, ChemistrySelect (2024), 9, e202402522

40. Dipti Kumari, Alok Jain* and Kunal Mukhopadhyay*, Comprehensive identification, characterization and expression analysis of genes underpinning heat acclimatization in Triticum durum and Aegilops tauschii, Plant Cell Environ. (2024), 47, 3936-3952.

39. Palak Singla and Alok Jain^*, Deciphering the complex landscape of post-translational modifications on PKM2: Implications in head and neck cancer pathogenesis, Life Sci. (2024), 349, 122719.

38. Ankita Jaiswal, Monisha Patel, Anam Naseer, Simran Kumari, Neeraja Revi, Aravind Rengan, Alok Jain*, Aamir Nazir*, Nidhi Gour* and Sandeep Verma*, Amyloid Mimicking Assemblies Formed by Glutamine, Glutamic acid and Aspartic Acid, ACS Chem. Neurosci. (2024), 15, 2253–2264.

37. Poonam Bhadoria, Aastha Tiwari, Alok Jain* and Venkatnarayan Ramanathan*, Comprehensive Computational Insights on the Conformations, Electronic Properties and Binding Mechanism of Mescaline: A Hallucinogenic molecule, J. Mol. Liq. (2024), 400, 124562.

36. Bhagyashri Rathod, Swarali Joshi, Siddulu Regu, K.V.N.S. Manikanta, Hansal Kumar, Samdisha Dubey, Arnab Chowdhury,Raisa Parveen Shaikh,Anwesha Das,Sagarkumar Patel, Rutuja Satvase, Deep Rohan Chatterjee, Alok Jain, Rachana Garg and Amit Shard, Design and Synthesis of Novel Quinazolinone-Based Pyruvate Kinase M2 Activators as Selective Inhibitors of Oral Cancer Cells. J. Mol. Struct. (2024), 1304, 137595.

2023

35. Apurva Panjla, Grace Kaul , Abdul Akhir, Deepanshi Saxena,, Saurabh Joshi, Chandrima Modak, Dipti Kumari, Alok Jain*, Sidharth Chopra*,and Sandeep Verma*, Targeting multidrug resistant Staphylococcus aureus with cationic chlorpromazine-peptide conjugates, Chem. Asian J. (2023) 18, e202300169.

34. Richa Kiran, Namrata Kushwaha, Eshika Jaiswal, Ajay Kumar, Jaspreet Kaur, Shalini Sharma, Alok Jain, Jayant Sindhu, Surinder K. Mehta , Vikram Saini and Ramesh Kataria , Mixed ligand approach for novel hydrazide copper (II) complexes: Structural aspects, theoretical investigation and their biological evaluation, Appl. Organomet. Chem. (2023), 37, e7118.

33. Dinesh Parshuram Satpute,Urjita Shirwadkar, Anil Kumar Tharalla, Sangita Dattatray Shinde, Gargi Nikhil Vaidya, Swarali Joshi, Priyanka Patel Vatsa, Alok Jain, Abhishek Singh, Rachana Garg, Amit Mandoli, Dinesh Kumar, Discovery of fluorinated 2?Styryl 4(3H)-quinazolinone as potential therapeutic hit for oral cancer, Bioorg. Med. Chem. (2023), 81, 117193.

2022

32. Eshika Jaiswal, Christoph Globisch*, and Alok Jain*, Knowledge-driven design and optimization of potent symmetric anticancer molecules: A case study on PKM2 activators, Comput. Biol. Med. (2022), 151, 106313.

31. Sravanthi Nakkala, Chandrima Modak, Revanth Bathula, Goverdhan Lanka, Gururaj Somadi, Sivan Sreekanth, Alok Jain, and Sarita Rajender Potlapally, Identification of new anti-cancer agents against CENTERIN: Structure-based virtual screening, AutoDock and binding free energy studies, J. Mol. Struct. (2022), 1270, 133952.

30. Debanjan Chatterjee, Nazmina Vhora, Ashutosh Goswami, Aishwarya Hiray, Alok Jain*, and Abhijeet S. Kate*, In-silico and In-vitro Hybrid Approach to Identify Glucagon-Like Peptide-1 Receptor Agonists From Anti-Diabetic natural products, Nat. Prod. Res. (2022), 37, 1651-1655.

29. Darshan Contractor, Christoph Globisch, Shiv Swaroop* and Alok Jain*, Structural basis of Omicron immune evasion: A comparative computational study, Comput. Biol. Med. (2022), 147, 105758.

28. Revanth Bathula, Sree Kanth Sivan, Madhulika Chakravarty, Gururaj Somadi, Narasimha Muddagoni, Goverdhan Lanka, Alok Jain and Sarita Rajender Potlapally, Structural insight into PRMT5 inhibitors through amalgamating Pharmacophore-based virtual screening, ADME-toxicity and binding energy studies and identify new inhibitors by molecular docking, Struct. Chem. (2022), 33, 1223–1239.

27. Sagarkumar Patel, Christoph Globisch, Priyanka Pulugu, Prasoon Kumar, Alok Jain* and Amit Shard*, Novel  imidazopyrimidines-based  molecules  induce tetramerization  of  tumor  pyruvate  kinase  M2  and exhibit potent antiproliferative profile, Eur. J. Pharm. Sci. (2022), 170, 106112.

26. Joshna Gadhavi, Sumedha Shah, Tulika Sinha, Alok Jain* and Sharad Gupta*, Charge neutralization of lysine via carbamylation reveals hidden aggregation hot-spots in tau protein flanking regions, FEBS J. (2022), 289, 2562-2577.

2021

25. Rajkumar Patle, Shital Shinde, Sagarkumar Patel, Rahul Maheshwari, Heena Jariyal, Akshay Srivastava, Neelam Chauhan, Christoph Globisch, Alok Jain, Rakesh Tekade and Amit Shard, Discovery of boronic acid-based potent activators of tumor pyruvate kinase M2 and development of gastroretentive nanoformulation for oral dosing, Bioorg. Med. Chem. Lett. (2021), 42, 128062.

24. Santosh Behera, Vhora, Nazmina, Darshan Contractor, Amit Shard*, Dinesh Kumar*, Kiran Kalia* and Alok Jain*, Computational Drug Repurposing Study Elucidating Simultaneous Inhibition of Entry and Replication of Novel Corona Virus by Grazoprevir”, Nature Sci. Rep. (2021), 11, 7307.

23. Tanay Dalvi, Bhaskar Dewangan, Gopal Agarwal, Suchita Dattatray Shinde, Alok Jain, Akshay Srivastava and Bichismita Sahu, Design, Synthesis and in-vitro evaluation of fluorinated triazoles as multi-target directed ligands for Alzheimer disease, Bioorg. Med. Chem. Lett. (2021), 6, 127999.

22. Gourav Rakshit, Pankaj Dagur, Swaha Satpathy, Arjun Patra*, Alok Jain*, Manik Ghosh*, Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19), J. Biomol. Struct. Dyn. (2021), 1-13.

21. Debarghya Mitra, Janmejay Pandey, Alok Jain* and Shiv Swaroop*, In silico design of Multi-epitope-based peptide vaccine against SARS-CoV-2 using its spike protein, J. Biomol. Struct. Dyn. (2021), 6, 1-14.

20. Gargi Nikhil Vaidya, Pooja Rana, Ashwini V., Deep Rohan Chatterjee, Darshan Contractor, Dinesh Parshuram Satpute, Mithilesh Nagpure, Alok Jain*, Dinesh Kumar*, Paradigm Shift of “Classical” HDAC Inhibitors to “Hybrid” HDAC inhibitors in Therapeutic Interventions, Eur. J. Med. Chem. (2021), 209, 112844.

2020

19. Nazmina Vhora, Ujjal Naskar, Aishwarya Hiray, Abhijeet S Kate* and Alok Jain*, Recent Advances in in-vitro Assay for Type – 2 Diabetes Mellitus: An Overview, Rev. Diabet. Stud. (2020), 16, 13-23.

18. Manan Bhargavi, Nazmina Vhora, Goverdhan Lanka, Gururaj Somadi, Sivan Sree Kanth, Alok Jain and Sarita Rajender Potlapally, Homology Modeling and Virtual Screening to Explore Potent Inhibitors for MAP2K3 protein, Struct. Chem. (2020), 32, 1039–1051.

17. Tanay Dalvi, Bhaskar Dewangan, Rudradip Das, Jyoti Rani, Suchita Dattatray Shinde, Nazmina Vhora, Alok Jain and Bichismita Sahu, Old Drugs with New Tricks; Paradigm in Drug Development Pipeline for Alzheimer’s Disease, BMS-CNSAMC (2020), 20, 157-176.

16. Rudradip Das, Bhavinkumar Gayakvad, Suchita Dattatray Shinde, Jyoti Rani, Alok Jain*, Bichismita Sahu*, Ultrashort peptides - A glimpse into the structural modifications and their applications as biomaterial, ACS Appl. Bio Mater. (2020), 3, 5474–5499.  

15. Bhagyashri Kulkarni, Piyush Gondaliya, Pratibha Kirave, Rakesh Rawal, Alok Jain, Rachana Garg, and Kiran Kalia, Exosome-mediated delivery of miR-30a sensitize oral cancer cells to cisplatin via modulating Beclin1 and Bcl2, Oncotarget (2020), 11, 1832.

14. Pratibha Kirave, Piyush Gondaliya, Bhagyashri Kulkarni, Rakesh Rawal, Rachana Garg*, Alok Jain*, and Kiran Kalia*, Exosome mediated miR-155 shuttling potentiates chemoresistance in oral cancer cells via epithelial-mesenchymal transition, Oncotarget (2020), 11, 1157.

Before 2020

13. Tobias Lemke, Andrej Berg, Alok Jain and Christine Peter, EncoderMap(II): Visualizing Important Molecular Motions with Improved Generation of Protein Conformations, J. Chem. Inf. Model. (2019), 59, 4550-4560.

12. Kulkarni, Prathibha Kirave, Piyush Gondaliya, Kavya Jash, Alok Jain, Rakesh Tekade and Kiran Kalia, Exosomal miRNA in Chemoresistance, Immune Evasion, Metastasis and Progression of Cancer, Drug Discov. Today, (2019), 24, 2058-2067.

11. Anu Radhaa, Sagarkumar Patela, Rajkumar patlea, Preethi Parameswarana, Alok Jain* and Amit Shard*, Design, computational studies, synthesis and biological evaluation of thiazole-based molecules as anticancer agents, Eur. J. Pharm. Sci., (2019), 134, 20-30.  

10. Alok Jain*, Christoph Globisch, Sandeep Verma and Christine Peter, Coarse grained simulations of peptide nanoparticle formation – the role of local structure and nonbonded interactions, J. Chem. Theory Comput., (2019), 15, 1453–1462.

9.   Alok Jain, Ravi Kumar Verma and Ramasubbu Sankararamakrishnan, Presence of Intra-helical Salt-Bridge in Loop E Half-Helix Can Influence the Transport Properties of AQP1 and GlpF Channels: Molecular Dynamics Simulations of In Silico Mutants, J. Membr. Biol., (2018), 252, 1-13.

8.   Narendra Kumar Mishra^#, Alok Jain^#, Christine Peter and Sandeep Verma, Combining Experimental and Simulation Techniques to Understand Morphology Control in Pentapeptide Nanostructures, J. Phys. Chem. B, (2017), 121, 8155-8161. ^#[Equal contribution]

7.   Marie A. Hanebuth, Sandra J. Fries, Roman Kityk, Alok Jain, Allison Kriel, Veronique Albanese, Tancred Frickey, Christine Peter, Matthias P. Mayer, Judith Frydman and Elke Deuerling, Multivalent contacts of the Hsp70 Ssb contribute to its architecture on ribosomes and nascent chain interaction, Nat. Commun., (2016), 7, 13695-13707.

6.   Alok Jain, Mara Jochum and Christine Peter, Molecular Dynamics Simulations of Peptides at the Air–Water Interface: Influencing Factors on Peptide-Templated Mineralization, Langmuir, (2014), 30, 15486–15495.

5.   Alok Jain, RNV Krishna Deepak and Ramasubbu Sankararamakrishnan, Oxygen–aromatic contacts in intra-strand base pairs: Analysis of high-resolution DNA crystal structures and quantum chemical calculations, J. Struct. Biol., (2014), 187, 49-57.

4.   Alok Jain and Ramasubbu Sankararamakrishnan, Dynamics of non-covalent interactions in all-α and all-β class proteins: Implications for the stability of amyloid aggregates, J. Chem. Inf. Model., (2011), 51, 3208-3216.

3.   Alok Jain,  Venkatnarayan Ramanathan, and Ramasubbu Sankararamakrishnan, Lone pair ??? π interactions between water oxygens and aromatic residues: Quantum chemical studies based on high-resolution protein structures and model compounds,  Protein Sci., (2009), 18, 595-605.

2.   Alok Jain, Chandra Shekhar Purohit, Sandeep Verma, and Ramasubbu Sankararamakrishnan, Close Contacts between Carbonyl Oxygen Atoms and Aromatic Centers in Protein Structures: π•••π or Lone-Pair•••π Interactions?, J. Phys. Chem. B,  (2007), 111 , 8680 -8683.

1.   K. Krishna Prasad, C. S. Purohit, Alok Jain, Ramasubbu Sankararamakrishnan and Sandeep Verma, Enforcing solution phase nanoscopic aggregation in a palindromic tripeptide Chem. Commun. (2005), 20, 2564 – 2566.

Book Chapter

1.   Christoph Globisch, Marc Isele, Christine Peter, and Alok Jain*, In-silico approaches to design and characterize peptide-based nanostructures. In: Nanoparticle-Protein Corona: Biophysics to Biology (Alok Dhawan and Ashutosh Kumar, Ed.) Royal Society of Chemistry, UK , (2019), ISBN 978-1-78801-391-

• Received the SERB-SRG research grant of 2,981,589/- INR for the project “A Multi-scale Simulation-based Approach to Design, Characterize and Optimize the Peptide Based Scaffold for Tissue Engineering Applications” in 2022
• Received the computing research grant from the Indian Institute of Technology-Delhi (HPC-COVID19 call) equivalent to 760,320/- INR for the project “Anti-viral drug repurposing to inhibit the CoV- 2 entry: A molecular modeling approach targeting ACE-2 and TMPRSS2” in 2020.
• Ramalingaswami Fellowship-2019 from Department of Biotechnology, India, and received the 11,350,000/- INR for the project “In-silico design and validation of boronic acid-based molecules for the treatment of colorectal cancer: Computer-aided hit to lead discovery”.
• Jointly written a research project with Prof. Christine Peter at Steinbuch Centre for Computing (SCC) KIT, Germany, and received 3.5 million core hours for the project “Molecular simulations of biological systems” in March, 2015.