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Mambatta Haritha

Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
2024 · Mambatta Haritha, Cherumuttathu H. Suresh · Wiley Interdisciplinary Reviews Computational Molecular Science · 39
Quantifying the hydrogen-bond propensity of drugs and its relationship with Lipinski's rule of five
2024 · Mambatta Haritha, Manikandan Sreerag, et al. · New Journal of Chemistry · 39
The fundamental nature and importance of electrostatic potential in hydrogen bond formation: a case study of heterocycles frequently observed in drugs
2023 · Mambatta Haritha, Cherumuttathu H. Suresh · New Journal of Chemistry · 16
Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study
2022 · Mambatta Haritha, Cherumuttathu H. Suresh · Journal of Computational Chemistry · 12
De novo design and synthesis of boomerang-shaped molecules and their in silico and SERS-based interactions with SARS-CoV-2 spike protein and ACE2
2021 · Amrutham Linet, Manu M. Joseph, et al. · New Journal of Chemistry · 10
Hydrogen bonds of OC NH motif in rings in drugs: A molecular electrostatic potential analysis
2023 · Mambatta Haritha, Cherumuttathu H. Suresh · Journal of Computational Chemistry · 9
Unveiling Drug Discovery Insights through Molecular Electrostatic Potential Analysis
2024 · Cherumuttathu Suresh, Mambatta Haritha · ChemRxiv · 6
Quantum chemical studies on the binding domain of SARS-CoV-2 S-protein: human ACE2 interface complex
2022 · Mambatta Haritha, Cherumuttathu H. Suresh · Journal of Biomolecular Structure and Dynamics · 4
Substituent Effects on NMR Chemical Shifts and Cyclic Hydrogen Bonding in 2-Pyridone Dimers: An Accurate Approach to Hammett Constant Determination Linking Structure, Energetics, and Electron Distribution
2025 · Mambatta Haritha, Sherin S. Ameena, et al. · The Journal of Organic Chemistry · 1
Comparing Empirical and Physics-Based Models of Intermolecular Dispersion and Repulsion Energies
2026 · Mambatta Haritha, Benoît Guillot, et al. · Journal of Chemical Theory and Computation
CCDC 2063198: Experimental Crystal Structure Determination
2021 · Linet, Amrutham, Joseph, Manu M., et al. · The Cambridge Structural Database
Works count: 12
Citation count: 136
H-index: 6
I10-index: 5
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