Diship Srivastava

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Home Department: Beckman Institute for Advanced Science and Technology

Office Address: 3121 Beckman Institute, 405 N. Mathews Avenue, Urbana, IL 61801

Office Phone: (217)-530-7594

Email Address: diship@illinois.edu

Education

  • PhD in Computational Chemistry, Indian Institute of Technology (Indian School of Mines) Dhanbad, India (2025)
  • Integrated Msc. in Chemistry, Indian Institute of Technology Kharagpur, India (2016)

Research Interests

  • Simulation involving membranes and membrane asociated phenomenon
  • Development of Telescopic-solvation Box scheme for Umbrella Sampling and ABF methods
  • Unfolding pathway of RNA

Publications

  • Srivastava, D.; Mukherjee, S.; Patra, N. Exploring Metastable States along UUCG Unfolding Pathway Using Drude Force Field. J. Chem. Theory Comput. 2025, 21 (14), 7160-7172.
  • Srivastava, D.; Patra, N. Improving the Computational Efficiency of the Adaptive Biasing Force Sampling by Leveraging the Telescopic-Solvation Scheme, J. Chem. Theory Comput. 2024, 20, 10952-10960.
  • Srivastava, D.; Patra, N. Elucidating Daptomycin's Antibacterial Efficacy: Insights into the Tripartite Complex with Lipid II and Phospholipids in Bacterial Septum Membrane, J. Phys. Chem. B 2024, 128, 4414-4427.
  • Srivastava, D.; Patra, N. Telescoping-Solvation-Box Protocol-Based Umbrella Sampling Method for Potential Mean Force Estimation, J. Chem. Inf. Model. 2023, 63, 6109-6117.
  • Srivastava, D.; Patra, N. Enhanced Uptake of Anticancer C6-Pep Dimer in a Model Membrane Caused by Differential pKa in Acidic Microenvironment, J. Phys. Chem. B 2023, 127, 9747-9758.
  • Srivastava, D.; Patra, N. Self-Uptake Mechanism of Polymyxin-Based Lipopeptide against Gram-Negative Bacterial Membrane: Role of the First Adsorbed Lipopeptide, J. Phys. Chem. B 2022, 126, 8222-8232.
  • Mishra, A.; Srivastava, D.; Raj, D.; Patra, N.; Padhi, S. K. Formate dehydrogenase activity by a Cu (II)-based molecular catalyst and deciphering the mechanism using DFT studies, Dalton Trans. 2024, 53, 1209-1220.
  • Akhter, S. S.; Srivastava, D.; Mishra, A.; Patra, N.; Kumar, P.; Padhi, S. K. Physicochemical Analysis of Cu (II)-Driven Electrochemical CO2 Reduction and its Competition with Proton Reduction, Chem. - Eur. J. 2024, e202403321.
  • Basu, D.; Ghosh, B.; Srivastava, D.; Patra, N.; Nayek, H. P. Mononuclear organogermanium (IV) catalysts for a [3+ 2] cycloaddition reaction, Dalton Trans. 2024, 53, 5648-5657.
  • Naskar, A.; Roy, R. K.; Srivastava, D.; Patra, N. Decoding Inhibitor Egression from Wild-Type and G2019S Mutant LRRK2 Kinase: Insights into Unbinding Mechanisms for Precision Drug Design in Parkinson's Disease, J. Phys. Chem. B, vol. 128, no. 28, pp. 6657-6669, 2024.
  • Dey, S.; Chatterjee, S.; Patel, A.; Pradhan, N.; Srivastava, D.; Patra, N.; Bhattacharyya, A.; Manna, D. Photoresponsive transformation from spherical to nanotubular assemblies: anticancer drug delivery using macrocyclic cationic gemini amphiphiles, Chemical Communications 2021, 57, 4646-4649.
  • Srivastava, D.; Saha, B.; Patra, N. Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods, J. Mol. Graphics Modell., 2024, 129, 108730.