This paper describes a major breakthrough in the structural biology of the mature HIV-1 virus, and it is a good example on how computational modeling can expand the knowledge provided by experimental methods.
This work combines cryo-electron microscopy (cryo-EM) of HIV-1 tubular assembly and cryo-electron tomography of HIV-1 cores isolated from virions, along with previously published crystal structures of the HIV-1 capsid protein. For this, molecular modeling and all-atom molecular dynamics flexible fitting are applied, and, as a result, a complete capsid model is shown at pseudo-atomic resolution.The obtained results highlight a three-helix bundle in the carboxy term of the capsid protein, which is essential for viral assembly, stability and infectivity. Thus, this work suggests a direction for future pharmacological studies.