molecular dynamics simulations suggest that electrostatic funnel directs binding of tamiflu to influenza n1 neuraminidases分子动力学模拟表明,静电漏斗将绑定达菲对流感n1的神经氨酸苷酶.pdfVIP

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molecular dynamics simulations suggest that electrostatic funnel directs binding of tamiflu to influenza n1 neuraminidases分子动力学模拟表明,静电漏斗将绑定达菲对流感n1的神经氨酸苷酶.pdf

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molecular dynamics simulations suggest that electrostatic funnel directs binding of tamiflu to influenza n1 neuraminidases分子动力学模拟表明,静电漏斗将绑定达菲对流感n1的神经氨酸苷酶

Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases 1,2,3 1,4,5 1 2 1,4,6 Ly Le , Eric H. Lee , David J. Hardy , Thanh N. Truong , Klaus Schulten * 1 Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, 2 Department of Chemistry, University of Utah, Salt Lake City, Utah, United States of America, 3 School of Biotechnology, Ho Chi Minh International University and Saigon Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam, 4 Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, 5 College of Medicine, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America, 6 Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States of America Abstract Oseltamivir (Tamiflu) is currently the frontline antiviral drug employed to fight the flu virus in infected individuals by inhibiting neuraminidase, a flu protein responsible for the release of newly synthesized virions. However, oseltamivir resistance has become a critical problem due to rapid mutation of the flu virus. Unfortunately, how mutations actually confer drug resistance is not well understood. In this study, we employ molecular dynamics (MD) and steered molecular dynamics (SMD) simulations, as well as graphics processing unit (GPU)-accelerated electrostatic mapping, to uncover the mechanism behind point mutation induced oseltamivir-resistance in