Effect of Cholesterol Molecules on Aβ1-42 Wild-Type and Mutants Trimers

por Nguyen, Trung Hai, Nguyen, Phuong H., Ngo, Son Tung, Derreumaux, Philippe
Publicado 2022

Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M(pro)

por Ngo, Son Tung, Nguyen, Trung Hai, Tung, Nguyen Thanh, Mai, Binh Khanh
Publicado 2022

Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

por Nguyen, Trung Hai, La, Van N. T., Burke, Kyle, Minh, David D. L.
Publicado 2022

Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

por Nguyen, Trung Hai, Zhang, Chao, Weichselbaum, Ewald, Knyazev, Denis G., Pohl, Peter, Carloni, Paolo
Publicado 2018

Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

por Tam, Nguyen Minh, Nguyen, Trung Hai, Ngan, Vu Thi, Tung, Nguyen Thanh, Ngo, Son Tung
Publicado 2022

Thermodynamics and kinetics in antibody resistance of the 501Y.V2 SARS-CoV-2 variant

por Ngo, Son Tung, Nguyen, Trung Hai, Pham, Duc-Hung, Tung, Nguyen Thanh, Nam, Pham Cam
Publicado 2021

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds

por Nguyen, Trung Hai, Thai, Quynh Mai, Pham, Minh Quan, Minh, Pham Thi Hong, Phung, Huong Thi Thu
Publicado 2023

Identifying Possible AChE Inhibitors from Drug-like Molecules via Machine Learning and Experimental Studies

por Nguyen, Trung Hai, Tran, Phuong-Thao, Pham, Ngoc Quynh Anh, Hoang, Van-Hai, Hiep, Dinh Minh, Ngo, Son Tung
Publicado 2022

Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

por Nguyen, Trung Hai, Tam, Nguyen Minh, Tuan, Mai Van, Zhan, Peng, Vu, Van V., Quang, Duong Tuan, Ngo, Son Tung
Publicado 2023

Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations

por Tam, Nguyen Minh, Nguyen, Trung Hai, Pham, Minh Quan, Hong, Nam Dao, Tung, Nguyen Thanh, Vu, Van V., Quang, Duong Tuan, Ngo, Son Tung
Publicado 2023

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

por Nguyen, Trung Hai, Rustenburg, Ariën S., Krimmer, Stefan G., Zhang, Hexi, Clark, John D., Novick, Paul A., Branson, Kim, Pande, Vijay S., Chodera, John D., Minh, David D. L.
Publicado 2018

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

por Pham, Minh Quan, Vu, Khanh B., Han Pham, T. Ngoc, Thuy Huong, Le Thi, Tran, Linh Hoang, Tung, Nguyen Thanh, Vu, Van V., Nguyen, Trung Hai, Ngo, Son Tung
Publicado 2020

Correction: Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

por Pham, Minh Quan, Vu, Khanh B., Han Pham, T. Ngoc, Thuy Huong, Le Thi, Tran, Linh Hoang, Tung, Nguyen Thanh, Vu, Van V., Nguyen, Trung Hai, Ngo, Son Tung
Publicado 2022