 Published in Volume 126, Issue 9 (September 1, 2016) J Clin Invest. 2016;126(9):3526–3540. doi:10.1172/JCI86120. Jianing Xu, Can G. Pham, Steven K. Albanese, Yiyu Dong, Toshinao Oyama, Chung-Han Lee, Vanessa Rodrik-Outmezguine, Zhan Yao, Song Han,David Chen, Daniel L. Parton, John D. Chodera, Neal…
Read moreGenomic studies have linked mTORC1 pathway-activating mutations with exceptional response to treatment with allosteric inhibitors of mTORC1 called rapalogs. Rapalogs are approved for selected cancer types, including kidney and breast cancers. Here, we used sequencing data from 22 human kidney cancer cases to identify the activating mechanisms conferred by mTOR mutations observed in human cancers and advance precision therapeutics. mTOR mutations that clustered in focal adhesion kinase targetin…
Read moreI 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 moreMDM2 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 moreProc 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…
Read moreJ Am Chem Soc. 2016 Aug 10;138(31):9730-42. doi: 10.1021/jacs.6b06543. Epub 2016 Jul 19. Bhowmick A, Brookes DH, Yost SR, Dyson HJ, Forman-Kay JD, Gunter D, Head-Gordon M, Hura GL, Pande…
Read moreA lot of progress has been made in the last few years and we broke yet another barrier when we exceeded 100 PetaFLOPs.
Read moreOur projects page is a key way for donors to see the most up to date information about what is running on Folding@home. About a year and a half ago…
Read more
PLoS Comput Biol. 2016 Jun 23;12(6):e1004728. doi: 10.1371/journal.pcbi.1004728. eCollection 2016. Parton DL, Grinaway PB, Hanson SM, Beauchamp KA, Chodera JD. The rapidly expanding body of available genomic and protein…
Read moreThe rapidly expanding body of available genomic and protein structural data provides a rich resource for understanding protein dynamics with biomolecular simulation. While computational infrastructure has grown rapidly, simulations on an omics scale are not yet widespread, primarily because software infrastructure to enable simulations at this scale has not kept …
Read more