Recent Use Cases

Insights from Fragment Hit Binding Assays by Molecular Simulations

Researchers used HTMD to simultaneously determine fragment binding poses, affinities and kinetics. They

Figure 2 / Sadiq SK et al. PNAS (2012)
Kinetic characterization of the critical step in HIV-1 protease maturation

Original article published on PNAS. Researchers used MD simulations to capture the critical

Figure 1 Wright et al. JACS (2012)
Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV‐1 Reverse Transcriptase

Original article published on JACS. Researchers at UCL and UPF could confirm that