PPT-Protein docking with PCS restraints

Christophe Schmitz 29 September 2010 Paramagnetic restraints in Haddock P seudo c ontact s hift PCS PCS N PCS H Δχtensor parameters PCSA34 12 PCSH3625 PCSN5001. 45 Workshop # 7 : Docking Protein – components . The search space can be extremely large, so large amounts of computational resources are typically required . In this workshop, we will explo Ugur Sezerman. Sabanci University. What is docking?. Docking is finding the binding geometry of two interacting molecules . with known structures. The two molecules (“Receptor” and “Ligand”) can be:. Damjan. . Temelkovski. Dr.. . Tamas. Kiss. Dr.. Gabor . Terstyanszky. University of Westminster. Molecular Docking. a.k.a. . in-. silico. docking. Simulating the interaction between two molecules: . Guillermo . Restrepo. Laboratorio. de . Química. . Teórica. , Universidad de Pamplona, Pamplona, Colombia. 1. 2. Outline. Ranking. How we rank. Ranking problems. QSAR models. Docking programs. Conclusions. Melissa . Jackson . CEO/Administrator. 2. Some Facts:. In . 1991, 69% of residents in nursing homes in the U.S. . were . restrained. . (CMS) . In 2011, the national average . of residents . in nursing . L. L. L. R. R. L. L. R. R. L. L. water. DOCKING SIMULATIONS. water. R. L. R. L. L. R. L. R. L. R. DOCKING SIMULATIONS. Computer-aided drug design (CADD). Known ligand(s). No known ligand. Known protein structure. The “Who, Why, When, What and How” of Restraints. Restraints. Who Can be Restrained?. Patients that may be at risk for harming themselves.. For example, patients may be pulling at or compromising important tubes, lines, and other treatments. . Krissinel. CCP4, . STFC . Research Complex at Harwell. Didcot. , . United Kingdom. krissinel@googlemail.com. CCP4 Study Weekend, Nottingham, UK, 7-8 January 2010. Macromolecular Complexes. in Crystals and Solutions. Employ rigid or flexible structures for ligand and receptor . (Side-chains or Back-bone flexible). How to handle molecular motions?. Treat with full atomic detail or simplified models?. . Which docking energy function is best?. 2. Medical restraints are designed to restrain patients with the minimum of discomfort and pain and to prevent patients injuring themselves or others. .. . These are physical . restraints used during certain medical . Agenda. Universal Docking. Wired Docking, with Partner Demo. Call To Action. Resources. Wireless Docking, with Partner Demo. Session introduction. This session will provide system and device builders with the guidance to create great hardware that lights-up the Windows 10 docking user experience. Restraints. Who Can be Restrained?. Patients that may be at risk for harming themselves.. For example, patients may be pulling at or compromising important tubes, lines, and other treatments. . Why would we need to restrain a patient?. methods to antimicrobial drug discovery . Dr Ricky Cain. Mathematics for Real-World Systems Summer School . 5. th. July 2016. What is Structure based drug discovery (SBDD). Virtual High-throughput Screening (vHTS). CURRENT SCIENCE, VOL. 122, NO. 2, 25 JANUARY 2022 *e-mail: vivek@vitbhopal.ac.in Department of Chemistry, School of Advanced Sciences and Languages, VIT Bhopal University, Bhopal 466 114, India Cann