Fig. 2: Singular vectors of energy relaxation of HIV-PR. | Nature Communications

Fig. 2: Singular vectors of energy relaxation of HIV-PR.

From: Enhanced sampling of protein conformational changes via true reaction coordinates from energy relaxation

Fig. 2: Singular vectors of energy relaxation of HIV-PR.

a Inner product between leading SCs (ua) of energy relaxation and tRCs (ra) of flap opening of HIV-PR in implicit solvent. b Potential energy flows of SCs of DRV-bound HIV-PR averaged over \({E}_{0}({u}_{0})\) (details in Methods). Red lines represent u0 to u6; gray lines represent the other SCs (i.e. non-RCs). Source data are provided as a Source Data file.

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