M. Saeed

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.

Structural and energetics insights into high-affinity inhibitors binding to human metapneumovirus nucleocapsid protein: A one-microsecond molecular dynamics simulation study

Human metapneumovirus (HMPV) is a major cause of acute respiratory infections, especially among children and immunocompromised patients, but until now, no antiviral therapy has been approved. Nucleocapsid (N) protein, an ultra-conserved protein critical to the encapsidation of RNA and replication, is an attractive anti...