To address these intriguing mysteries, we designed a combined computational and experimental framework that couples transition exploration using nudged elastic band (NEB), massively parallel distributed MD simulation-based Markov state model (MSM), and inositol monophosphate (IP1) accumulation assay to dis...
We chose to address this question using the investigational K-Ras(G12C) inhibitor ARS1620, as it was an advanced drug candidate with the most published data available at the time of our investigation (Figure 1A). We focused on two common MHC class I alleles, HLA-A∗02:01 and HLA-A...
Department of Chemistry and Biochemistry, South Dakota State University, Brookings, SD 57007, USA 3 Medical Student Research Program, University of South Dakota, Vermillion, SD 57069, USA 4 Sanford Program for Undergraduate Research, University of Sioux Falls, Sioux Falls, SD 57104, USA 5 Sanford...
Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717, USA 2 Thermal Biology Institute, Montana State University, Bozeman, MT 59717, USA 3 School of Medicine, University of Utah, Salt Lake City, UT 84112, USA ...