Vivek Dhar Dwivedi

Conformational energy basin mapping and quantum interaction profiling reveal a persistent KRAS-bound small molecule with enhanced binding stability.

KRAS is a major oncogenic target in precision oncology because of its conformational flexibility and limited druggability. This study employed an integrated multiscale computational strategy to identify and characterize novel KRAS inhibitors with improved structural, thermodynamic, and electronic stability. Virtual scr...

Targeting the catalytic ATP-binding site of Japanese Encephalitis Virus RNA-dependent RNA polymerase using integrated structure-based drug discovery.

Machine Learning‐Based Discovery of Natural PknB Inhibitors Against Drug‐Resistant Mycobacterium tuberculosis With Multi‐Scale Modeling and Quantum Mechanical Validation

An integrated computational workflow to identify natural small molecules with high potential to bind protein kinase B (PknB) identifies promising PknB inhibitors for further experimental validation and offers an efficient platform to accelerate natural‐product‐based anti‐TB drug discovery.

Machine-Learning-Guided Discovery of RdRp Inhibitors for Hepatitis C Virus with QM/MM Characterization

HC2 emerged as a promising NS5B inhibitor candidate, demonstrating stable binding, favorable thermodynamics, and improved drug-like properties, warranting further experimental validation.

Precision repurposing of clinically characterized molecules targeting dengue virus RNA-dependent RNA polymerase: an in silico identification and in vitro validation.

Proanthocyanidin is identified as a promising RdRp-targeting antiviral candidate and the value of integrating computational and experimental approaches for dengue drug discovery is demonstrated, demonstrating the value of integrating computational and experimental approaches for dengue drug discovery.