Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. - Syed Sikander Azam; Len Herald V. Lim; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2010)

Identification of glucosyl-3-phosphoglycerate phosphatase as a novel drug target against resistant strain of Mycobacterium tuberculosis (XDR1219) by using comparative metabolic pathway approach. - Reaz Uddin 002; Noor-ul-Ain Zahra; Syed Sikander Azam (Comput. Biol. Chem., 2019)

Visualizing protein-ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site. - Saad Raza; Kara E. Ranaghan; Marc van der Kamp; Christopher J. Woods; Adrian J. Mulholland; Syed Sikander Azam (J. Comput. Aided Mol. Des., 2019)

Deciphering the Inhibition Mechanism of under Trial Hsp90 Inhibitors and Their Analogues: A Comparative Molecular Dynamics Simulation. - Asma Nazar; Ghulam Abbas; Syed Sikander Azam (J. Chem. Inf. Model., 2020)

Screening Pipeline for Flavivirus Based Inhibitors for Zika Virus NS1. - Saad Raza; Ghulam Abbas; Syed Sikander Azam (IEEE ACM Trans. Comput. Biol. Bioinform., 2020)

Discovery of novel Glutaminase allosteric inhibitors through drug repurposing and comparative MMGB/PBSA and molecular dynamics simulation. - Rimsha Yousaf; Afifa Navid; Syed Sikander Azam (Comput. Biol. Medicine, 2022)

Structure Based in Silico Screening Revealed a Potent Acinetobacter Baumannii Ftsz Inhibitor From Asinex Antibacterial Library. - Afifa Navid; Sajjad Ahmad; Rida Sajjad; Saad Raza; Syed Sikander Azam (IEEE ACM Trans. Comput. Biol. Bioinform., 2022)

Quantum Dynamics and Bi Metal Force Field Parameterization Yielding Significant Antileishmanial Targets. - Naila Zaman; Syed Sikander Azam (J. Chem. Inf. Model., 2023)

Non-β Lactam Inhibitors of the Serine β-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhi. - Faisal Ahmad; Nousheen Parvaiz; Alexander D. MacKerell Jr.; Syed Sikander Azam (J. Chem. Inf. Model., 2023)

Recursive dynamics of GspE through machine learning enabled identification of inhibitors. - Aliza Naz; Fouzia Gul; Syed Sikander Azam (Comput. Biol. Chem., 2024)