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Using AutoDock With AutoDockTools: A Tutorial PowerPoint PPT Presentation
Using AutoDock With AutoDockTools: A Tutorial - e.g. AICAR transformylase. AutoDock 3 was used to screen the NCI Diversity ... AICAR: Results of virtual screening and kinetic inhibition testing. In silico: ...
e.g. AICAR transformylase. AutoDock 3 was used to screen the NCI Diversity ... AICAR: Results of virtual screening and kinetic inhibition testing. In silico: ...
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AUTODOCK An Automated Docking Software for Predicting Optimal ProteinLigand Interaction PowerPoint PPT Presentation
AUTODOCK An Automated Docking Software for Predicting Optimal ProteinLigand Interaction - Quaternion reduction factor = 1. Torsional reduction factor = 1 # rotatable bonds = 12 ... Initial quaternion = Random. Initial dihedrals = Random. Translation ...
Quaternion reduction factor = 1. Torsional reduction factor = 1 # rotatable bonds = 12 ... Initial quaternion = Random. Initial dihedrals = Random. Translation ...
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Grid Enabled High Throughput Virtual Screening Against Four Different Targets Implicated in Malaria PowerPoint PPT Presentation
Grid Enabled High Throughput Virtual Screening Against Four Different Targets Implicated in Malaria - Molecular docking (FlexX, Autodock) 20 cents/compound, 1 minute. Data challenge on EGEE ... is Molecular Dynamics. Task: deploy Molecular Dynamics computations ...
Molecular docking (FlexX, Autodock) 20 cents/compound, 1 minute. Data challenge on EGEE ... is Molecular Dynamics. Task: deploy Molecular Dynamics computations ...
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Computer-Aided Molecular Modeling (CAMM) PowerPoint PPT Presentation
Computer-Aided Molecular Modeling (CAMM) - Computer-Aided Molecular Modeling (CAMM) Research Center Kansai
Computer-Aided Molecular Modeling (CAMM) Research Center Kansai
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Amphetamine-based designer drugs PowerPoint PPT Presentation
Amphetamine-based designer drugs - Title: Amphetamine-based designer drugs Last modified by: GCuber Document presentation format: Other titles: Arial Calibri Comic Sans MS Arial Narrow Times ...
Title: Amphetamine-based designer drugs Last modified by: GCuber Document presentation format: Other titles: Arial Calibri Comic Sans MS Arial Narrow Times ...
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Vision Based Scalable Workflow Development using Web Services PowerPoint PPT Presentation
Vision Based Scalable Workflow Development using Web Services - Make sure your Keyboard & Mouse settings are configure this way, so that your ... Right click on inFile and then click on Unbind Wiget. ...
Make sure your Keyboard & Mouse settings are configure this way, so that your ... Right click on inFile and then click on Unbind Wiget. ...
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Universiti Sains Malaysia PowerPoint PPT Presentation
Universiti Sains Malaysia - The enhancement of previously designed framework for ligand-protein ... Baju Melayu (outfit) and Songkok (cap) At the Botanical Gardens. The legend of Mahsuri ...
The enhancement of previously designed framework for ligand-protein ... Baju Melayu (outfit) and Songkok (cap) At the Botanical Gardens. The legend of Mahsuri ...
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Universiti Sains Malaysia PowerPoint PPT Presentation
Universiti Sains Malaysia - The enhancement of previously designed framework for ligand-protein ... Posing with the bride and groom. A Malay Wedding. At the Penang. Butterfly Farm. Making friends ...
The enhancement of previously designed framework for ligand-protein ... Posing with the bride and groom. A Malay Wedding. At the Penang. Butterfly Farm. Making friends ...
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Modeling Remote Interactions PowerPoint PPT Presentation
Modeling Remote Interactions - Modeling Remote Interactions Docking, p-Stacking, Stereorecognition, and NMR Chemical Shift Calculations
Modeling Remote Interactions Docking, p-Stacking, Stereorecognition, and NMR Chemical Shift Calculations
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Docking and Virtual Screening Using the BMI cluster PowerPoint PPT Presentation
Docking and Virtual Screening Using the BMI cluster - Virtual Screening is CPU Intensive: Some Estimates Using BMI Cluster. 2.2 mln compounds ... 50 CPU ((2200000/50)/ 60min)/ 24h ~ 30 day. About 30 days 1th screeaning ...
Virtual Screening is CPU Intensive: Some Estimates Using BMI Cluster. 2.2 mln compounds ... 50 CPU ((2200000/50)/ 60min)/ 24h ~ 30 day. About 30 days 1th screeaning ...
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Computational Biophysics and Drug Design PowerPoint PPT Presentation
Computational Biophysics and Drug Design - ... better bioavailability better metabolites no conflict of interests Integrated Ligand-Based & Structure-Based Virtual Screening of ... The Flexible Docking ...
... better bioavailability better metabolites no conflict of interests Integrated Ligand-Based & Structure-Based Virtual Screening of ... The Flexible Docking ...
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Molecular%20Dynamics%20Simulations%20and%20Docking%20Studies%20of%20AChBP%20and%20the%20Ligand%20Binding%20Domain%20of%20a7%20nAChR PowerPoint PPT Presentation
Molecular%20Dynamics%20Simulations%20and%20Docking%20Studies%20of%20AChBP%20and%20the%20Ligand%20Binding%20Domain%20of%20a7%20nAChR - Molecular Dynamics Simulations and Docking Studies of AChBP and the Ligand Binding Domain of 7 nAChR Shiva Amiri JC 20-04-2005 Simulation studies of AChBP with ...
Molecular Dynamics Simulations and Docking Studies of AChBP and the Ligand Binding Domain of 7 nAChR Shiva Amiri JC 20-04-2005 Simulation studies of AChBP with ...
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The WISDOM initiative Wide In Silico Docking On Malaria Yannick Legr PowerPoint PPT Presentation
The WISDOM initiative Wide In Silico Docking On Malaria Yannick Legr - Title: BioMedical Applications Document presentation format: Other titles: Times New Roman Arial Wingdings Verdana StarSymbol Frutiger 55 ...
Title: BioMedical Applications Document presentation format: Other titles: Times New Roman Arial Wingdings Verdana StarSymbol Frutiger 55 ...
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Proteinligand docking: A case study of DEF docking motif interactions in MAP kinases PowerPoint PPT Presentation
Proteinligand docking: A case study of DEF docking motif interactions in MAP kinases - Proteinligand docking: A case study of DEF docking motif interactions in MAP kinases
Proteinligand docking: A case study of DEF docking motif interactions in MAP kinases
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V11 Bindungsaffinit PowerPoint PPT Presentation
V11 Bindungsaffinit - Title: The Solaris of Genome Annotation Author: Christos Ouzounis Last modified by: Michael Hutter Created Date: 11/7/2000 2:13:23 PM Document presentation format
Title: The Solaris of Genome Annotation Author: Christos Ouzounis Last modified by: Michael Hutter Created Date: 11/7/2000 2:13:23 PM Document presentation format
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Secondary Target Identification for Neuraminidase Inhibitor Drugs PowerPoint PPT Presentation
Secondary Target Identification for Neuraminidase Inhibitor Drugs - To characterize neuraminidase selectivity in viral subtypes, in particular in ... Had trouble with running SMAP, but almost done with setting up the environment ...
To characterize neuraminidase selectivity in viral subtypes, in particular in ... Had trouble with running SMAP, but almost done with setting up the environment ...
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In silico docking on EGEE infrastructure, the case of WISDOM PowerPoint PPT Presentation
In silico docking on EGEE infrastructure, the case of WISDOM - Title: Slide 1 Author: Marc-Elian B gin Last modified by: Nicolas Created Date: 11/9/2004 3:19:35 PM Document presentation format: Affichage l' cran
Title: Slide 1 Author: Marc-Elian B gin Last modified by: Nicolas Created Date: 11/9/2004 3:19:35 PM Document presentation format: Affichage l' cran
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Computational Docking PowerPoint PPT Presentation
Computational Docking - tot_nb_pairs_list = cat list | wc -l. While (non-H atom/site pairs exist)? add pairs ... loss of degrees of freedom upon binding ...
tot_nb_pairs_list = cat list | wc -l. While (non-H atom/site pairs exist)? add pairs ... loss of degrees of freedom upon binding ...
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Modelling of pyruvate decarboxylases from ethanol producing bacteria PowerPoint PPT Presentation
Modelling of pyruvate decarboxylases from ethanol producing bacteria - Modelling of pyruvate decarboxylases from ethanol producing bacteria ... Preference of ZpPDC and SvPDC enzymes for aliphatic 2-ketoacids. Acknowledgment ...
Modelling of pyruvate decarboxylases from ethanol producing bacteria ... Preference of ZpPDC and SvPDC enzymes for aliphatic 2-ketoacids. Acknowledgment ...
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Chapter 8Proteomics PowerPoint PPT Presentation
Chapter 8Proteomics - Chapter 8 Proteomics 2004/06/07
Chapter 8 Proteomics 2004/06/07
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Secondary Target Identification for Neuraminidase Inhibitor Drugs PowerPoint PPT Presentation
Secondary Target Identification for Neuraminidase Inhibitor Drugs - Program simulates binding of drugs to database proteins ... Around Beijing. Qianmen Street ????. Beach Volleyball ????. Peking Duck ????. Acknowledgements ...
Program simulates binding of drugs to database proteins ... Around Beijing. Qianmen Street ????. Beach Volleyball ????. Peking Duck ????. Acknowledgements ...
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CSF4 Meta-Scheduler Tutorial PowerPoint PPT Presentation
CSF4 Meta-Scheduler Tutorial - College of Computer Science & Technology. Jilin University ... LAN file system (NFS, FTP, scp) Data management. Grid Security Infrastructure(GSI) ...
College of Computer Science & Technology. Jilin University ... LAN file system (NFS, FTP, scp) Data management. Grid Security Infrastructure(GSI) ...
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7. Molecular Docking and Drug Discovery PowerPoint PPT Presentation
7. Molecular Docking and Drug Discovery - Mechanisms of action for instance: Competitive inhibition (most ... Frederic Chopin. 1810-1849. John Keats. 1795-1821. 22. TB: still a real threat, because. ...
Mechanisms of action for instance: Competitive inhibition (most ... Frederic Chopin. 1810-1849. John Keats. 1795-1821. 22. TB: still a real threat, because. ...
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Comparative Evaluation of 11 Scoring Functions for Molekular Docking PowerPoint PPT Presentation
Comparative Evaluation of 11 Scoring Functions for Molekular Docking - Comparative Evaluation of 11 Scoring Functions for Molekular Docking ... Compared combinations of docking programs / scoring functions ...
Comparative Evaluation of 11 Scoring Functions for Molekular Docking ... Compared combinations of docking programs / scoring functions ...
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D2OL and Community TSC PowerPoint PPT Presentation
D2OL and Community TSC - Designed to harness underutilized computing power for computationally ... Crossover (performed on random members, user defined rates, two-point crossover ...
Designed to harness underutilized computing power for computationally ... Crossover (performed on random members, user defined rates, two-point crossover ...
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V8 Protein-Liganden-Wechselwirkung PowerPoint PPT Presentation
V8 Protein-Liganden-Wechselwirkung - V8 Protein-Liganden-Wechselwirkung anschaulich betrachtet Beispiele f r Protein-Liganden Komplexe Wo ist das aktive Zentrum? (Docking wird hier nicht behandelt ...
V8 Protein-Liganden-Wechselwirkung anschaulich betrachtet Beispiele f r Protein-Liganden Komplexe Wo ist das aktive Zentrum? (Docking wird hier nicht behandelt ...
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Building a Massive Virtual Screening using Grid Infrastructure PowerPoint PPT Presentation
Building a Massive Virtual Screening using Grid Infrastructure - Thailand's Medicinal Plants is important for Thai society. Over 1,000 species ... INCA - KMUTT. 158 CPUs on 110 nodes. Kasetsart University. Software Architecture ...
Thailand's Medicinal Plants is important for Thai society. Over 1,000 species ... INCA - KMUTT. 158 CPUs on 110 nodes. Kasetsart University. Software Architecture ...
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Secondary Target Identification for Neuraminidase Inhibitor Drugs PowerPoint PPT Presentation
Secondary Target Identification for Neuraminidase Inhibitor Drugs - SMAP (SOIPPA Algorithm): Target the 'druggable' human proteome with known ... Summer Palace. ???. Lao She Tea House ????. Beijing Zoo. ?????. Badminton ??? ...
SMAP (SOIPPA Algorithm): Target the 'druggable' human proteome with known ... Summer Palace. ???. Lao She Tea House ????. Beijing Zoo. ?????. Badminton ??? ...
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In silico docking on EGEE infrastructure, the case of WISDOM PowerPoint PPT Presentation
In silico docking on EGEE infrastructure, the case of WISDOM - Challenges of in silico drug discovery against neglected diseases ... several new foreseen targets on malaria, dengue and other neglected diseases. ...
Challenges of in silico drug discovery against neglected diseases ... several new foreseen targets on malaria, dengue and other neglected diseases. ...
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Deploying Condor Using VirtualBox PowerPoint PPT Presentation
Deploying Condor Using VirtualBox - Most researchers at Marquette require Linux based environments ... MAC Address set by CondorMAC. Memory computed as fraction of total system memory ...
Most researchers at Marquette require Linux based environments ... MAC Address set by CondorMAC. Memory computed as fraction of total system memory ...
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Computational Modeling of H5N1 Hemagluttinin PowerPoint PPT Presentation
Computational Modeling of H5N1 Hemagluttinin - Construct a valid computational model of H5N1 avian flu ... Most vacation spots in China are tacky and polluted (although often with breathtaking vistas) ...
Construct a valid computational model of H5N1 avian flu ... Most vacation spots in China are tacky and polluted (although often with breathtaking vistas) ...
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Running persistent jobs in Condor PowerPoint PPT Presentation
Running persistent jobs in Condor - Run Backfill to have running glideins for the flocked jobs. Future Uses Where else could persistent jobs be useful? Glidein Pilot Factory.
Run Backfill to have running glideins for the flocked jobs. Future Uses Where else could persistent jobs be useful? Glidein Pilot Factory.
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Protein Structure PowerPoint PPT Presentation
Protein Structure - Test an array of conditions to determine which give good quality crystals. ... Compute atom locations (C, N, O, S) Relax structure computationally ... Rosetta ...
Test an array of conditions to determine which give good quality crystals. ... Compute atom locations (C, N, O, S) Relax structure computationally ... Rosetta ...
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Large Scale Virtual Screening of Drug Design on the Grid Fighting against Avian Flu PowerPoint PPT Presentation
Large Scale Virtual Screening of Drug Design on the Grid Fighting against Avian Flu - Large Scale Virtual Screening of Drug Design on the Grid. Fighting against Avian Flu ... The avian flu. EGEE biomed data challenge II. Conclusion. Influenza A ...
Large Scale Virtual Screening of Drug Design on the Grid. Fighting against Avian Flu ... The avian flu. EGEE biomed data challenge II. Conclusion. Influenza A ...
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Developing Reusable Software Infrastructure PowerPoint PPT Presentation
Developing Reusable Software Infrastructure - Developing Reusable Software Infrastructure Middleware for Multiscale Modeling ... to export Continuity-ready cell model and geometry descriptions ...
Developing Reusable Software Infrastructure Middleware for Multiscale Modeling ... to export Continuity-ready cell model and geometry descriptions ...
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Protein Docking and Interactions Modeling PowerPoint PPT Presentation
Protein Docking and Interactions Modeling - 'Protein-Protein Docking with Simultaneous Optimization of Rigid-body ... the protein backbones using a rotameter packing algorithm, thus changing the energy surface ...
'Protein-Protein Docking with Simultaneous Optimization of Rigid-body ... the protein backbones using a rotameter packing algorithm, thus changing the energy surface ...
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In silico docking on grid infrastructures PowerPoint PPT Presentation
In silico docking on grid infrastructures - In silico docking on grid infrastructures. Jean Salzemann ... Unchanged pharmacopeia for decades against trypanosomiasis, leishmaniasis, Chagas disease, ...
In silico docking on grid infrastructures. Jean Salzemann ... Unchanged pharmacopeia for decades against trypanosomiasis, leishmaniasis, Chagas disease, ...
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Molecular Docking PowerPoint PPT Presentation
Molecular Docking - Similar ligands can bind at quite ... lig. i. prot. j. . ij. i. ij. ij. ij. ij. nonbond. j. r. q. q. r. B. r. A. E. c. 6. 12. Force Field Scoring (Dock) ...
Similar ligands can bind at quite ... lig. i. prot. j. . ij. i. ij. ij. ij. ij. nonbond. j. r. q. q. r. B. r. A. E. c. 6. 12. Force Field Scoring (Dock) ...
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Optimizing Drug Design PowerPoint PPT Presentation
Optimizing Drug Design - Inhibition measured by Marta Rosin (Novartis' Excellon) , Hebrew University School of Pharmacy ... Prof. Marta Rosin HUJI, AChE inhibitors. Optimizing Drug ...
Inhibition measured by Marta Rosin (Novartis' Excellon) , Hebrew University School of Pharmacy ... Prof. Marta Rosin HUJI, AChE inhibitors. Optimizing Drug ...
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Training Undergraduates for Future Careers in Interdisciplinary Science PowerPoint PPT Presentation
Training Undergraduates for Future Careers in Interdisciplinary Science - IdeS: Candidate for Z-LVG-CHN2 Inhibition? IdeS: Group A streptococcal cysteine protease with the ... IdeS fails to cleave the synthetic substrate. Big Question ...
IdeS: Candidate for Z-LVG-CHN2 Inhibition? IdeS: Group A streptococcal cysteine protease with the ... IdeS fails to cleave the synthetic substrate. Big Question ...
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Two Examples of Docking Algorithms PowerPoint PPT Presentation
Two Examples of Docking Algorithms - thousands of degrees of freedom (DOF) ... Surface representation, that efficiently represents the docking surface and ... First satisfy steric constraints...
thousands of degrees of freedom (DOF) ... Surface representation, that efficiently represents the docking surface and ... First satisfy steric constraints...
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DNA/Protein%20structure-function%20analysis%20and%20prediction PowerPoint PPT Presentation
DNA/Protein%20structure-function%20analysis%20and%20prediction - DNA/Protein structure-function analysis and prediction Protein-protein Interaction (PPI): Protein-protein Interaction Interfaces Solvation Energetics
DNA/Protein structure-function analysis and prediction Protein-protein Interaction (PPI): Protein-protein Interaction Interfaces Solvation Energetics
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Praca na klastrach i komupterach w centrach obliczeniowych PowerPoint PPT Presentation
Praca na klastrach i komupterach w centrach obliczeniowych - Title: Slajd 1 Author: Jozef Adam Liwo Last modified by: Jozef Adam Liwo Created Date: 11/6/2006 3:33:15 PM Document presentation format: Pokaz na ekranie
Title: Slajd 1 Author: Jozef Adam Liwo Last modified by: Jozef Adam Liwo Created Date: 11/6/2006 3:33:15 PM Document presentation format: Pokaz na ekranie
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Putting Structure Based Drug Design on the GRID PowerPoint PPT Presentation
Putting Structure Based Drug Design on the GRID - Synthesis of New Compounds. Drug Design Cycle. If promising. Pre-Clinical Studies. Structure-based Drug Design (SBDD) Molecular Biology & Protein Chemistry ...
Synthesis of New Compounds. Drug Design Cycle. If promising. Pre-Clinical Studies. Structure-based Drug Design (SBDD) Molecular Biology & Protein Chemistry ...
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Molecular docking with ArgusLab: An efficient shape-based search algorithm and the AScore scoring function PowerPoint PPT Presentation
Molecular docking with ArgusLab: An efficient shape-based search algorithm and the AScore scoring function - Title: Molecular docking with ArgusLab: An efficient shape-based search algorithm and the AScore scoring function Author: mark Last modified by
Title: Molecular docking with ArgusLab: An efficient shape-based search algorithm and the AScore scoring function Author: mark Last modified by
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Drug Discovery Grid -- A real grid application PowerPoint PPT Presentation
Drug Discovery Grid -- A real grid application - -- A real grid application Zhang Wenju, Shen Jianhua Shanghai Institute of Materia Medica, CAS Shanghai Jiaotong University Jiangnan Institute of Computing
-- A real grid application Zhang Wenju, Shen Jianhua Shanghai Institute of Materia Medica, CAS Shanghai Jiaotong University Jiangnan Institute of Computing
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All information in this presentation is strictly confidential. PowerPoint PPT Presentation
All information in this presentation is strictly confidential. - Computational resources (UT-Austin; Marquette) ... James Kincaid: Complementary use of NMR & Raman studies to probe substrate ...
Computational resources (UT-Austin; Marquette) ... James Kincaid: Complementary use of NMR & Raman studies to probe substrate ...
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Ioerger Lab PowerPoint PPT Presentation
Ioerger Lab - ... Protein Structure Determination Using Pattern Recognition ... Most widely used method for protein modeling. Steps: Grow crystal. Collect diffraction data ...
... Protein Structure Determination Using Pattern Recognition ... Most widely used method for protein modeling. Steps: Grow crystal. Collect diffraction data ...
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A computational data challenge on grid for WISDOM Demonstration session in EGEE conference, 20051026 PowerPoint PPT Presentation
A computational data challenge on grid for WISDOM Demonstration session in EGEE conference, 20051026 - Targets involved in human hemoglobin degradation (proteases) ... WISDOM focuses on hemoglobin metabolism and especially on Plasmepsin II and Plasmepsin IV ...
Targets involved in human hemoglobin degradation (proteases) ... WISDOM focuses on hemoglobin metabolism and especially on Plasmepsin II and Plasmepsin IV ...
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The Role of Biopathways in Drug Repositioning and Determining Side Effects PowerPoint PPT Presentation
The Role of Biopathways in Drug Repositioning and Determining Side Effects - The Role of Biopathways in Drug Repositioning and Determining Side Effects
The Role of Biopathways in Drug Repositioning and Determining Side Effects
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Pragma 6 BioScience Updates PowerPoint PPT Presentation
Pragma 6 BioScience Updates - BIRN (Biomedical Informatics Research Network) Korea ... Life Science Symposium for Biomedical Applications in Apr 2004 in Singapore ...
BIRN (Biomedical Informatics Research Network) Korea ... Life Science Symposium for Biomedical Applications in Apr 2004 in Singapore ...
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Use of bioinformatics in drug development and diagnostics PowerPoint PPT Presentation
Use of bioinformatics in drug development and diagnostics - Use of bioinformatics in drug development and diagnostics Bringing a New Drug to Market Biological Research in 21st Century The new paradigm, now emerging is that ...
Use of bioinformatics in drug development and diagnostics Bringing a New Drug to Market Biological Research in 21st Century The new paradigm, now emerging is that ...
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Future of High Performance Computing at UNB PowerPoint PPT Presentation
Future of High Performance Computing at UNB - Condor Cluster. PC Cluster (82 processors) Personnel: Virendra Bhavsar, Director ... Condor Usage. Condor Cluster. Hardware: 82 processors. Software: Amber 7 ...
Condor Cluster. PC Cluster (82 processors) Personnel: Virendra Bhavsar, Director ... Condor Usage. Condor Cluster. Hardware: 82 processors. Software: Amber 7 ...
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Protein Structure PowerPoint PPT Presentation
Protein Structure - Compute atom locations (C, N, O, S) Relax structure ... NMR: NOEs, J-coupling constants measurements give structural constraints ... GAMESS, Rosetta (Baker lab) ...
Compute atom locations (C, N, O, S) Relax structure ... NMR: NOEs, J-coupling constants measurements give structural constraints ... GAMESS, Rosetta (Baker lab) ...
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