Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work. - Son Tung Ngo 002; Huynh Minh Hung; Minh Tho Nguyen (J. Comput. Chem., 2016)

Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's Disease Inhibiting Aggregation of Aβ: In Silico and in Vitro Studies. - Son Tung Ngo 002; Shang-Ting Fang; Shu-Hsiang Huang; Chao-Liang Chou; Pham Dinh Quoc Huy; Mai Suan Li; Yi-Cheng Chen (J. Chem. Inf. Model., 2016)

Oversampling Free Energy Perturbation Simulation in Determination of the Ligand-Binding Free Energy. - Son Tung Ngo 002; Trung Hai Nguyen; Nguyen Thanh Tung; Pham Cam Nam; Khanh B. Vu; Van V. Vu (J. Comput. Chem., 2020)

Impact of the Astaxanthin, Betanin, and EGCG Compounds on Small Oligomers of Amyloid Aβ40 Peptide. - Huynh Minh Hung; Minh Tho Nguyen; Phuong-Thao Tran; Vi Khanh Truong; James Chapman 004; Le Huu Quynh Anh; Philippe Derreumaux; Van V. Vu; Son Tung Ngo 002 (J. Chem. Inf. Model., 2020)

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease. - Son Tung Ngo 002; Ngoc Quynh Anh Pham; Ly Thi Le; Duc-Hung Pham; Van V. Vu (J. Chem. Inf. Model., 2020)

Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity. - Nguyen Thanh Nguyen; Trung Hai Nguyen; T. Ngoc Han Pham; Nguyen Truong Huy; Mai Van Bay; Minh Quan Pham; Pham Cam Nam; Van V. Vu; Son Tung Ngo 002 (J. Chem. Inf. Model., 2020)

Estimating the ligand-binding affinity via λ-dependent umbrella sampling simulations. - Son Tung Ngo 002 (J. Comput. Chem., 2021)

Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro. - Son Tung Ngo 002; Nguyen Minh Tam; Minh Quan Pham; Trung Hai Nguyen (J. Chem. Inf. Model., 2021)

501Y.V2 spike protein resists the neutralizing antibody in atomistic simulations. - Son Tung Ngo 002 (Comput. Biol. Chem., 2022)

Improving ligand-ranking of AutoDock Vina by changing the empirical parameters. - T. Ngoc Han Pham; Trung Hai Nguyen; Nguyen Minh Tam; Thien Y. Vu; Nhat Truong Pham; Nguyen Truong Huy; Binh Khanh Mai; Nguyen Thanh Tung; Minh Quan Pham; Van V. Vu; Son Tung Ngo 002 (J. Comput. Chem., 2022)

Morphology of a Transmembrane Aβ42 Tetramer via REMD Simulations. - Son Tung Ngo 002; Trung Hai Nguyen; Van V. Vu (J. Chem. Inf. Model., 2023)

Generative artificial intelligence based models optimization towards molecule design enhancement. - Tarek Khater; Sara Awni Alkhatib; Aamna Al Shehhi; Charalampos Pitsalidis; Anna Maria Pappa; Son Tung Ngo 002; Vincent Chan; Vi Khanh Truong (J. Cheminformatics, 2025)