Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study N Kumar, S Saha, GN Sastry
Physical Chemistry Chemical Physics 23 (14), 8478-8488, 2021
32 2021 A perspective on the nature of cation-π interactions N Kumar, AS Gaur, GN Sastry
Journal of Chemical Sciences 133, 1-13, 2021
20 2021 Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis AS Gaur, A Bhardwaj, A Sharma, L John, MR Vivek, N Tripathi, ...
Journal of Chemical Sciences 129, 515-531, 2017
20 2017 Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach N Kumar, H Sarma, GN Sastry
Journal of Biomolecular Structure and Dynamics 40 (17), 8056-8072, 2022
13 2022 Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite AS Gaur, L John, N Kumar, MR Vivek, S Nagamani, HJ Mahanta, ...
Molecular Diversity 27 (3), 1459-1468, 2023
9 2023 Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations N Kumar, GN Sastry
Journal of Molecular Graphics and Modelling 108, 108000, 2021
9 2021 Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study YB Kumar, A Pandey, N Kumar, GN Sastry
Journal of Computational Chemistry 44 (3), 432-441, 2023
4 2023 6-Ethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-propan-2-yl-1, 3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in-silico … N Kumar, P Rani, S Agarwal, DV Singh
Journal of Molecular Modeling 28 (4), 77, 2022
4 2022 Fate of Sc-ion interaction with water: a computational study to address splitting water versus solvating Sc ion N Kumar, YB Kumar, H Sarma, GN Sastry
Frontiers in Chemistry 9, 738852, 2021
3 2021 Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a structure-based classification of the chemical space L John, S Nagamani, HJ Mahanta, S Vaikundamani, N Kumar, A Kumar, ...
Molecular Diversity, 1-17, 2023
2 2023 Tracing the transition from covalent to non-covalent functionalization of pyrene through C-, N-, and O-based ionic and radical substrates using quantum mechanical calculations A Pandey, N Kumar
RSC advances 13 (21), 14119-14130, 2023
2 2023 Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal L Priyadarsinee, E Jamir, S Nagamani, HJ Mahanta, N Kumar, L John, ...
GigaByte 2024, 2024
1 * 2024 First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water Y Bhargav Kumar, N Kumar, G Narahari Sastry
Theoretical Chemistry Accounts 142 (4), 35, 2023
1 2023 Changes of structure properties and potential allergenicity of ovalbumin under high hydrostatic pressures J Yang, H Kuang, N Kumar, J Song, Y Li
Food Research International, 114658, 2024
2024 Analyzing the cation‐aromatic interactions in proteins: Cation‐aromatic database V2. 0 YB Kumar, N Kumar, L John, HJ Mahanta, S Vaikundamani, S Nagamani, ...
Proteins: Structure, Function, and Bioinformatics 92 (2), 179-191, 2024
2024 Analyzing the aromatic-aromatic interactions in proteins: A2ID 2.0 YB Kumar, N Kumar, S Vaikundamani, S Nagamani, HJ Mahanta, ...
International Journal of Biological Macromolecules 253, 127207, 2023
2023 6-Ethoxy-4-N-(2-Morpholin-4-Ylethyl)-2-N-Propan-2-yl-1, 3, 5-Triazine-2, 4-Diamine endowed with herbicidal activity against susceptible and resistant biotypes of Phalaris minor. Durg Vijay Singh, Priyanka Rani, Nandan Kumar, Shikha Agarwal
IN Patent 49/2,020, 2020
2020 In Silico Design of Herbicides Against D1 Protein of Phalaris minor to Regain Sensitivity N Kumar, K Misra, DV Singh