Imidazole[1,5-a]pyridine derivatives as EGFR tyrosine kinase inhibitors unraveled by umbrella sampling and steered molecular dynamics simulations.

Autor: Truong, Duc Toan^1,2 (AUTHOR), Ho, Kiet³ (AUTHOR), Nhi, Huynh Thi Yen¹ (AUTHOR), Nguyen, Van Ha⁴ (AUTHOR), Dang, Tuan Thanh⁴ (AUTHOR), Nguyen, Minh Tho^1,2 (AUTHOR) minhtho.nguyen@vlu.edu.vn

Publikováno v: Scientific Reports. 5/28/2024, Vol. 14 Issue 1, p1-16. 16p.

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Treatment of flexibility of protein backbone in simulations of protein-ligand interactions using steered molecular dynamics.

Autor: Truong DT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, 70000, Vietnam.; Faculty of Applied Technology, School of Technology, Van Lang University, Ho Chi Minh City, 70000, Vietnam., Ho K; Institute for Computational Science and Technology (ICST), Quang Trung Software City, Ho Chi Minh City, 70000, Vietnam., Pham DQH; Institute of Physics, Polish Academy of Sciences, Warsaw, Poland., Chwastyk M; Institute of Physics, Polish Academy of Sciences, Warsaw, Poland., Nguyen-Minh T; University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 70000, Vietnam., Nguyen MT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, 70000, Vietnam. minhtho.nguyen@vlu.edu.vn.; Faculty of Applied Technology, School of Technology, Van Lang University, Ho Chi Minh City, 70000, Vietnam. minhtho.nguyen@vlu.edu.vn.

Publikováno v: Scientific reports [Sci Rep] 2024 May 07; Vol. 14 (1), pp. 10475. Date of Electronic Publication: 2024 May 07.