Exploring the concerted mechanistic pathway for HIV-1 PR-substrate revealed by umbrella sampling simulation.

Zainab K. Sanusi,Monsurat M. Lawal,Pancham Lal Gupta,Thavendran Govender,Sooraj Baijnath,Tricia Naicker,Glenn E. M. Maguire,Bahareh Honarparvar,Adrian E. Roitberg,Hendrik G. Kruger

Exploring the concerted mechanistic pathway for HIV-1 PR-substrate revealed by umbrella sampling simulation.

2020

Zainab K. Sanusi
Monsurat M. Lawal
Pancham Lal Gupta
Thavendran Govender
Sooraj Baijnath
Tricia Naicker
Glenn E. M. Maguire
Bahareh Honarparvar
Adrian E. Roitberg
Hendrik G. Kruger

HIV-1 protease (HIV-1 PR) is an essential enzyme for the replication process of its virus, and therefore considered an important target for the development of drugs against the acquired immunodefic...

Keywords:

human immunodeficiency virus
Umbrella sampling
Biochemistry
Replication Process
Protease
Virus
Enzyme
Substrate (chemistry)
Chemistry

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