Unraveling HIV protease flaps dynamics by Constant pH Molecular Dynamics simulations
Keywords: HIV-PR, HIV protease; MD, standard molecular dynamics; CpHMD, Constant pH Molecular Dynamics; PDB, the Protein Data Bank; GB, Generalized Born method; p1p6, p1p6, substrate; NFV, nelfinavir; EM, energy minimization; PCA, principal component analysis; PC,