New FAH software client: V7.4.15 in open beta testing
I am happy to announce we have a new client ready for beta testing. This client makes some important improvements over the v7.4.4 release. In addition to a number of…
Read moreMonth: August 2016
Markov models of the apo-MDM2 lid region reveal diffuse yet two-state binding dynamics and receptor poses for computational docking.
MDM2 is a negative regulator of p53 activity and an important target for cancer therapeutics. The N-terminal lid region of MDM2 modulates interactions with p53 via competition for its binding cleft, exchanging slowly between docked and undocked conformations in the absence of p53. To better understand these dynamics, we constructed Markov State Models (MSMs) from large collections of unbiased simulation trajectories of apo-MDM2, and find strong evidence for diffuse, yet two-state folding and b…
Read moreTransition path theory analysis of c-Src kinase activation.
Proc Natl Acad Sci U S A. 2016 Aug 16;113(33):9193-8. doi: 10.1073/pnas.1602790113. Epub 2016 Aug 1. Meng Y, Shukla D, Pande VS, Roux B. Our results suggest that the combination…
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