PDF-Ligand building with ARP/wARP

Gerrit Langer 2 Structure based drug design G Langer Ligand building with ARPwARP Purple A lead for the inhibition of PDE4D Yellow the end result from SBDD Card et al 2005 Nat Biotechn. Wearable Reference Platform (WaRP) with Standard Daughter Board i.MX 6SoloLiteBased on ARM . docking. . in. . practice. Balázs . Jójárt. Today. …. you. . will. . learn. . how. . to. …. perform. . docking. . calculations. original. . ligand. . conformation. : . rigid. for. Goal. Idle thread. Active thread. Compaction. Compact threads in a warp to coalesce (and eliminate) idle cycles .  improve utilization. References. V. . Narasiman. , et. al., “Improving GPU Performance via Large Warps and Two-Level Scheduling,” MICRO 2011. to Improve GPGPU Performance. Rachata. . Ausavarungnirun. Saugata. . Ghose, . Onur. . Kayiran, Gabriel H. . Loh. . Chita . Das, . Mahmut. . Kandemir. , . Onur. . Mutlu. Overview of This Talk. Problem: . Graphics Processing Unit (GPU). GPU is the . chip . in computer video cards, PS3, Xbox, . etc. Designed to realize the 3D graphics pipeline. Application .  Geometry  Rasterizer image. GPU development:. Field Theory: . σ. Bonding. a. 1g. t. 1u. e. g. Combination of Metal and Ligand Orbitals in an Octahedral Complex. 2. Overlap of metal . orbitals. and linear combination of . ligand. group . orbitals. Goal. Idle thread. Active thread. Compaction. Compact threads in a warp to coalesce (and eliminate) idle cycles .  improve utilization. References. V. . Narasiman. , et. al., “Improving GPU Performance via Large Warps and Two-Level Scheduling,” MICRO 2011. EXTRA WARP/WEFT. Extra warp or weft (supplementary warp/weft).  . A class of weave in which extra warp of weft threads are used in addition to ground threads. The extra threads are normally used as figuring threads for decorative purposes.. Loose Round Robin (LRR). Goes around to every warp . and issue if ready (R). If warp is not ready (W), . skip and issue next ready warp. Issue: Warps all run at the same speed,. potentially all reaching memory access. Why is GPU in the picture. Seeking . exa. -scale computing platform. Minimize . power per operation.. Power is directly correlated to the area in the processing chips.. Regular CPU. . – what are the chip areas going into?. Completion. . using. . ARP/wARP. What??. Ligands. Nucleotides. Solvent. C. Carolan: Model Completion using ARP/wARP. June 13th, 2011. 2. June 13th, 2011. 3. Structure based drug design. C. Carolan: Model Completion using ARP/wARP. Characterization. , . Impact. , and . Mitigation. Ping Xiang. ,. . Yi Yang,. . Huiyang. . Zhou. 1. The 20th IEEE International Symposium On High Performance Computer Architecture. , Orlando, Florida, . by Nicolas Gaeng. LSPN - Group . seminar. Lausanne, . September. 29. th. 2016. Outline. Introduction. Structure and . bonding. of chiral . sulfoxides. History. , . pioneer. . work. Preparation. of chiral . Goes around to every warp . and issue if ready (R). If warp is not ready (W), . skip and issue next ready warp. Issue: Warps all run at the same speed,. potentially all reaching memory access. phase together and stalling..