Embedded Files
P. Bhattacharya and S. Mittal, “Effect of L110M Mutation on the Structure and Stability of ATTR(105–115) Peptide Assembly: A Computational Study,” Proteins: Structure, Function, and Bioinformatics, 1–12, (2025).
H. Sharma, S. Routh, C. Pandya, S. Mittal, V. Manickam, M. Pathak, "Investigation on DNA/protein interactions and cytotoxic profile of titanium(IV) complexes associated with diols and Schiff base ligands,"Journal of Molecular Liquids, 436, 128217 (2025).
Janak, S. Mittal, S. Khullar, "A nickel (II) based probe for selective sensing of 2,4,6-trinitrophenol at ppb level in aqueous medium", Inorganic Chemistry Communications, 115094, (2025).
Jyoti, S. Mittal, A. Mohanty, S. Khullar, "Synthesis, characterization, biological and computational studies of Ni (II) compounds with flexible carboxylic acids." Journal of Molecular Structure, p.141961 (2025).
S. Mittal, R. E. Wang, R. Ros, A. E. Ondrus, A. Singharoy, "Molecular dynamics model of mechanophore sensors for biological force measurement", Heliyon. 11, 1, e41178 (2025).
J. C. Panchal, M.Y. Chaudhary, H. N. Patel, T. M. Patel, S. Thakur, S. Mittal, K. M. Vyas, C.B. Sangani, S. Ahmed, "Synthesis of new liquid crystal Schiff's bases bearing ester moiety, DFT calculation and mesomorphic studies", Journal of Molecular Structure, 1321, 4, 140078 (2025).
C. L. Lawson, A. Kryshtafovych, G.D. Pintilie, et al. "Outcomes of the EMDataResource cryo-EM Ligand Modeling Challenge", Nature Methods, 21, 1340–1348 (2024).
K. Agrawal, T.M. Patel, S. Thakur, K. Patel, S. Mittal, "Quantum chemical modelling, molecular docking, synthesis and experimental anti-microbial activity of 1,4-diazepan linked piperidine derivative", Futur J Pharm Sci, 10, 80 (2024).
K. Vishwakarma, S. Mittal, "Probing the role of V30M mutation in human transthyretin aggregation using molecular simulations", Current Science, 126(11), 1343-1348 (2024).
A. Pirnia, R. Maqdisi, S. Mittal, M. Sener, A. Singharoy, "Perspective on Integrative Simulations of Bioenergetic Domains", J. Phys. Chem. B 128, 14, 3302–3319 (2024).
K. Vishwakarma, S. Ravi, S. Mittal, "Ab initio Modeling of Hydrogen Bonding of Remdesivir and Adenosine with Uridine", Chem Phys Chem, e202300552 (2024).
S. Thakur, H.N. Patel, S. Mittal, K. Agrawal, "Spectroscopic and DFT investigations: Mesogenic alpha-Naphthyl derivatives with central cinnamate and ester linkages", Journal of Molecular Structure, 1275, 134629 (2023).
K. Agrawal, T. Patel, S. Thakur, K. Patel, S. Mittal, "Spectral Investigations, DFT Studies, ADME Analysis, Molecular Docking of New Piperidine Derivatives with Potential Antimicrobial Activity", Indian Journal of Science and Technology, 16(35), 2835-2844 (2023).
S. Mittal, S. Prasad, R.S. Payal, S. Ravi, "Ab-initio Study on the Covalent Nature of Hydrogen Bonding in Cellobiose", Cellulose, 30, 689–704 (2023).
C. L Lawson, A. Kryshtafovych, P.D. Adams, et al. “Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge”, Nature Methods, 18, 156-164, (2021).
J. Vant, S-L J. Lahey, K. Jana, M. Shekhar, D. Sarkar, B. H. Munk, U. Kleinekathöfer, S. Mittal, C. N. Rowley, A. Singharoy, “Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials”, J Chem Inf Model, 60, 5, 2591-2604, (2020).
N. Berger, L. Wollny, P. Sokkar, S. Mittal, J. Mieres-Perez, R. Stoll, W. Sander and E. Sanchez-Garcia, “Solvent-Enhanced Conformational Flexibility of Cyclic Tetrapeptides”, Chem Phys Chem, 20, 1664-1670, (2019).
S. Mittal, K. Bravo-Rodriguez and E. Sanchez-Garcia, “Mechanism of Inhibition of beta-Amyloid Toxicity by Supramolecular Tweezers”, J Phys Chem B, 122(15), 4196-4205, (2018).
M. Ehlers, J. N. Grad, S. Mittal, D. Bier, M. Mertel, L. Ohl, M. Bartel, J. Briels, M. Heimann, C. Ottmann, E. Sanchez-Garcia, D. Hoffmann and C. Schmuck, “Rational Design of a Ligand Targeting the Dimerization Interface of the 14-3-3ζ Adapter Protein”, Chem Bio Chem, 16;19(6):591-595, (2018).
D. Bier, S. Mittal*, K. Bravo-Rodriguez*, A. Sowislok*, X. Guillory, J. Briels, C. Heid, M. Bartel, B.Wittig, L. Brunsveld, E. Sanchez-Garcia, T. Schrader, and C. Ottmann, “The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein interface”, J Am Chem Soc, 139(45), 16256-63, (2017).
T. Vöpel*, K. Bravo-Rodriguez*, S. Mittal, S. Vachharajani, D. Gnutt, A. Sharma, A. Steinhof, F. Oluwaseun, G. Ellrichmann, M. Nshanian, C. Heid, J. A. Loo, F. G. Klärner, T. Schrader, G. Bitan, E. E. Wanker, S. Ebbinghaus, and E. Sanchez-Garcia, “Inhibition of Huntingtin Exon-1 Aggregation by the Molecular Tweezer CLR01”, J Am Chem Soc, 139(16), 5640-43, (2017).
D. H. J. Lopes, A. Attar, G. Nair, E. Y. Hayden, Z. Du, K. McDaniel, S. Dutt, H. Bandmann, K. Bravo-Rodriguez, S. Mittal, F. G. Klärner, C. Wang, E. Sanchez-Garcia, T. Schrader, and G. Bitan, “Molecular Tweezers Inhibit Islet Amyloid Polypeptide Assembly and Toxicity by a New Mechanism”, ACS Chemical Biology, 108(6), 1555-69, (2015).
S. Mittal, B. K. Mishra and N. Sathyamurthy, “The Influence of Sugar-Phosphate Backbone on the Stacking Interaction in B-DNA Helix Formation”, Current Science, 108(6), 1126-31, (2015).
Book Chapter
J. Vant, D. Sarkar, C. Gupta, M. Shekhar, S. Mittal, A. Singharoy, “Molecular Dynamics Flexible Fitting: All You Want to Know About Resolution Exchange”, Protein Structure Prediction.
Methods in Molecular Biology, vol 2165. Humana, New York, NY, (2020).
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