| Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models M Gupta, D Nayar, C Chakravarty, S Bandyopadhyay Physical Chemistry Chemical Physics 18 (48), 32796-32813, 2016 | 22 | 2016 |
| Sensitivity of protein glass transition to the choice of water model M Gupta, C Chakravarty, S Bandyopadhyay Journal of chemical theory and computation 12 (11), 5643-5655, 2016 | 19 | 2016 |
| Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces M Gupta, TB Rawal, P Dupree, JC Smith, P Loukas Cellulose, 2021 | 17 | 2021 |
| Non-bonding and bonding interactions of biogenic impurities with the metal catalyst and the design of bimetallic alloys M Gupta, S Khan, Tuhin S., Gupta, ... Journal of Catalysis 352, 542, 2017 | 15 | 2017 |
| Understanding the Nature of Amino Acid Interactions with Pd (111) or Pd–Au Bimetallic Catalysts in the Aqueous Phase M Gupta, TS Khan, M Agarwal, MA Haider Langmuir 34 (4), 1300-1310, 2018 | 10 | 2018 |
| Hydration Behavior along the Folding Pathways of Trpzip4, Trpzip5 and Trpzip6 M Gupta, P Khatua, C Chakravarty, S Bandyopadhyay The Journal of Physical Chemistry B 122 (5), 1560-1572, 2018 | 8 | 2018 |
| Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis DM Close, CJ Cooper, X Wang, P Chirania, M Gupta, JR Ossyra, ... Molecular microbiology 112 (6), 1784-1797, 2019 | 7 | 2019 |
| The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic core M Gupta, P Khatua, C Chakravarty, S Bandyopadhyay Physical Chemistry Chemical Physics 19 (34), 22813-22825, 2017 | 5 | 2017 |
| Exploring Heterogeneous Dynamical Environment around an Ensemble of Aβ42 Peptide Monomer Conformations P Khatua, M Gupta, S Bandyopadhyay Journal of Chemical Information and Modeling 62 (14), 3453-3462, 2022 | 4 | 2022 |
| Molecular dynamics analysis of the binding of human interleukin‐6 with interleukin‐6 α‐receptor M Gupta, K Ha, R Agarwal, LD Quarles, JC Smith Proteins: Structure, Function, and Bioinformatics 89 (2), 163-173, 2021 | 4 | 2021 |
| Understanding catalyst inhibition from biogenic impurities in transfer hydrogenation of a biorenewable platform chemical KV Haseena, M Gupta, A Madhu, A Narang, MI Alam, MA Haider Journal of Environmental Chemical Engineering 10 (2), 107132, 2022 | 1 | 2022 |
| Solvation of gold nanoparticles passivated with functionalized alkylthiols: A molecular dynamics study S Prasad, M Gupta Journal of Molecular Liquids 347, 118342, 2022 | 1 | 2022 |
| Patterns in interactions of variably acetylated xylans with hydrophobic cellulose surfaces M Gupta, P Dupree, L Petridis, JC Smith Cellulose, 1-18, 2023 | | 2023 |
| In Silico Studies to Predict the Role of Solvent in Guiding the Conformations of Intrinsically Disordered Peptides and Their Aggregated Protofilaments P Khatua, S Mondal, M Gupta, S Bandyopadhyay ACS omega 7 (48), 43337-43345, 2022 | | 2022 |
| Understanding the Structural and Dynamic Changes that Relieve Inhibition of Impdh upon Horizontal Transfer of a Pathway for Coumarate Catabolism in E. coli M Gupta, DM Close, CJ Cooper, X Wang, P Chirania, JR Ossyra, ... Biophysical Journal 118 (3), 504a, 2020 | | 2020 |
| Noncovalent Interactions of Biogenic Impurities with Transition Metal Catalyst Surfaces M Gupta, TS Khan, M Agarwal, MA Haider Noncovalent Interactions in Catalysis, 527-547, 2019 | | 2019 |
| Understanding heterogeneous catalyst deactivation by biogenic impurities on Ni (111) surface and bimetallic alloy M Gupta, TS Khan, S Gupta, MI Alam, M Agarwal, MA Haider 2017 AIChE Annual Meeting, 2017 | | 2017 |
Charusita ChakravartyProfessor of Chemistry, Indian Institute of Technology Delhi, New Delhi, IndiaVerified email at chemistry.iitd.ac.in
