… PR) is one of the three enzymes essential for the replication process of HIV-1 virus, which …
reaction catalyzed by HIV-1 PR, with special attention to the dynamic and electrostatic effects …

… catalysis (2–7). In the work reported here, we have reinvestigated the role of the HIV-1 protease
flaps in enzyme catalysis … efficient electrostatic stabilization of the transition state of the …

… The dynamics of the flap region of HIV-1 PR allows the inflow … hydrolysis reaction catalysed
by HIV-1 protease initiated by … in which both electrostatic and dynamic contributions were …

… Here, we address this issue by performing classical and ab initio molecular dynamics …
electrostatic interactions; (ii) capture the key aspects of the enzyme-catalyzed nucleophilic reaction…

… detail the electrostatic interactions of … dynamics (MD) simulation of HIV-1 protease to obtain
40 free energy profiles of its catalytic mechanism with a QM/MM methodology. HIV-1 protease …

… interactions, in terms of electrostatic and van der Waals (vdW) … A detailed chemical mechanism
for the catalysis by HIV-1 PR… in the HIV-1 proteaseBEA369 complex: molecular dynamics …

Publisher Summary This chapter focuses on some new and evolving areas of protease
research. The human immunodeficiency virus type 1 (HIV‐1) protease is synthesized as part of a …

… between structure and catalysis in HIV-1 protease (PR) with … mechanics force field based
molecular dynamics (MM-MD) … was treated with the electrostatic embedding scheme. The …

… study, molecular dynamics simulations of the G48V HIV-1 PR … detailed mechanism of the
reaction catalyzed by HIV-1 PR [13]… It appears that the electrostatic forces in the catalytic pocket …

… The structure of HIV-1 protease … of the HIV-1 protease, while the atomic charges of atoms
of saquinavir, which are not available in the program, were prepared by fitting the electrostatic …