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Modulation of opioid receptor affinity and efficacy via N-substitution of 9β-hydroxy-5-(3-hydroxyphenyl)morphan: Synthesis and computer simulation study

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BIOORGANIC & MEDICINAL CHEMISTRY 2017年第8期25卷 2406-2422页

作者： Truong, Phong M. Hassan, Sergio A. Lee, Yong-Sok Kopajtic, Theresa A. Katz, Jonathan L. Chadderdon, Aaron M. Traynor, John R. Deschamps, Jeffrey R. Jacobson, Arthur E. Rice, Kenner C. NIDA Drug Design & Synth Sect Mol Targets & Medicat Discovery Branch Intramural Res Program 9800 Med Ctr Dr Bethesda MD 20892 USA NIAAA NIH Dept Hlth & Human Serv 9800 Med Ctr Dr Bethesda MD 20892 USA NIH Ctr Mol Modeling Off Intramural Res Ctr Informat TechnolDept Hlth & Human Serv Bldg 10 Bethesda MD 20892 USA NIDA Psychobiol Sect Mol Neuropsychiat Res Branch Intramural Res ProgramNIHDept Hlth & Human Serv Baltimore MD 21224 USA Univ Michigan Dept Pharmacol Sch Med Ann Arbor MI 48109 USA Naval Res Lab Ctr Biomol Sci & Engn Washington DC 20375 USA FOB Synth 3400 Cobb Int Blvd NW Kennesaw GA 30152 USA

The enantiomers of a variety of N-alkyl-, N-aralkyl-, and N-cyclopropylalkyl-9 beta-hydroxy-5-(3-hydroxyphenyl)morphans were synthesized employing cyanogen bromide and K2CO3 to improve the original N-demethylation procedure. Their binding affinity to the mu-, delta-, and kappa-opioid receptors (ORs) was determined and functional (GTP gamma S-35) assays were carried out on those with reasonable affinity. The 1R,5R,9S-enantiomers (1R5R,9S)-(-)-5-(3-hydroxypheny1)-2-(4-nitrophenethyl)-2-azabicyclo[3.3.1]nonan-9-ol (1R,5R,9S-16), (1R,5R,9S)-(-) 2-cinnamy1-5-(3-hydroxypheny1)-2-azabicyclo[3.3.1]nonan-9-ol (1R,5R,9S20), and (1 R,5R,9S)-(-)-5-(3-hydroxypheny1)-2-(4-(trifluoromethyl)phenethyl)-2-azabicyclo[3.3.1]nonan-9-ol (1R,5R,9S-15), had high affinity for the p.-opioid receptor (e.g., 1R,5R,9S-16: Ki = 0.073, 0.74, and 1.99 nM, respectively). The 1R,5R,9S-16 and 1R,5R,9S-15 were full, high efficacy mu-agonists (EC50= 0.74 and 18.5 nM, respectively) and the former was found to be a partial agonist at mu- OR and an antagonist at kappa-OR, while the latter was a partial agonist at delta-OR and kappa-OR in the GTP gamma S-35 assay. The enantiomer of 1R,5R,9S-16, (+)-1S,5S,9R-16 was unusual, it had good affinity for the mu-OR (Ki = 26.5 nM) and was an efficacious mu i-antagonist (Ke = 29.1 nM). Molecular dynamics simulations of the mu-OR were carried out with the 1R,5R,9S-16 mu-agonist and the previously synthesized (1R,5R,9S)(-)-5-(9-hydroxy-5-(3-hydroxypheny1-2-phenylethyl)-2-azabicydo[3.3.1]nonane (1R,5R,9S-(-)-NIH 11289) to provide a structural basis for the observed high affinities and efficacies. The critical roles of both the 9 beta-OH and the p-nitro group are elucidated, with the latter forming direct, persistent hydrogen bonds with residues deep in the binding cavity, and the former interacting with specific residues via highly structured water bridges. Published by Elsevier Ltd.

关键词： Opioid agonists and antagonists mu-, delta- and kappa-opioid receptors Molecular dynamics simulations for an atomic -level rationale Opioid receptor binding affinity GTP gamma S-35 functional studies

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Self-Compassion Around the World: Measurement Invariance of the Short Form of the Self-Compassion Scale (SCS-SF) Across 65 Nations, 40 Languages, Gender Identities, and Age Groups

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MINDFULNESS 2025年 1-28页

作者： Swami, Viren Tran, Ulrich S. Voracek, Martin Aavik, Toivo Ranjbar, Hamed Abdollahpour Adebayo, Sulaiman Olanrewaju Afhami, Reza Ahmed, Oli Aime, Annie Akel, Marwan Al Halbusi, Hussam Alexias, George Ali, Khawla F. Alp-Dal, Nursel Alsalhani, Anas B. Alvarez-Solas, Sara Amaral, Ana Carolina Soares Andrianto, Sonny Aspden, Trefor Argyrides, Marios Aruta, John Jamir Benzon R. Atkin, Stephen Ayandele, Olusola Baceviciene, Migle Bahbouh, Radvan Ballesio, Andrea Barron, David Bellard, Ashleigh Bender, Soley Sesselja Birovljevic, Gorana Blackburn, Marie-Eve Borja-Alvarez, Teresita Borowiec, Joanna Bozoganova, Miroslava Bratland-Sanda, Solfrid Browning, Matthew H. E. M. Brytek-Matera, Anna Burakova, Marina Cakir-Kocak, Yeliz Camacho, Pablo Camilleri, Vittorio Emanuele Cazzato, Valentina Cerea, Silvia Chaiwutikornwanich, Apitchaya Chaleeraktrakoon, Trawin Chambers, Tim Chen, Qing-Wei Chen, Xin Chien, Chin-Lung Chobthamkit, Phatthanakit Choompunuch, Bovornpot Compte, Emilio J. Corrigan, Jennifer Cosmas, Getrude Cowden, Richard G. Czepczor-Bernat, Kamila Czub, Marcin da Silva, Wanderson Roberto Dadfar, Mahboubeh Dalley, Simon E. Dany, Lionel Datu, Jesus Alfonso D. de Carvalho, Pedro Henrique Berbert de Holanda Coelho, Gabriel Lins De Jesus, Avila Odia S. Debbabi, Sonia Harzallah Dhakal, Sandesh Di Bernardo, Francesca Dimitrova, Donka D. Dion, Jacinthe Dixson, Barnaby Donofrio, Stacey M. Drysch, Marius Du, Hongfei Dzhambov, Angel M. El-Jor, Claire Enea, Violeta Eskin, Mehmet Farbod, Farinaz Farrugia, Lorleen Fian, Leonie Fisher, Maryanne L. Folwarczny, Michal Frederick, David A. Fuller-Tyszkiewicz, Matthew Furnham, Adrian Garcia, Antonio Alias Geller, Shulamit Ghisi, Marta Ghorbani, Alireza Martinez, Maria Angeles Gomez Gradidge, Sarah Graf, Sylvie Grano, Caterina Gyene, Gyoengyver Hallit, Souheil Hamdan, Motasem Handelzalts, Jonathan E. Hanel, Paul H. P. Hawks, Steven R. Hekmati, Issa Helmy, Mai Hill, Tetiana Hina, Farah Holenweger, Geraldine Hrebickova, Martina Ijabadeniyi, Olasupo Augustine Imam, Asma Ince, Basak Irrazabal Anglia Ruskin Univ Sch Psychol & Sport Sci Cambridge England Perdana Univ Ctr Psychol Med Kuala Lumpur Malaysia Univ Vienna Dept Cognit Emot & Methods Psychol Fac Psychol Vienna Austria Univ Tartu Inst Psychol Tartu Estonia Istinye Univ Dept Psychol Istanbul Turkiye Ekiti State Univ Dept Psychol & Behav Studies Ado Ekiti Nigeria Tarbiat Modares Univ Dept Art Studies Tehran Iran Univ Chittagong Dept Psychol Chattogram Bangladesh Univ Quebec Outaouais Dept Psychoeduc & Psychol St Jerome PQ Canada Natl Inst Publ Hlth Clin Epidemiol & Toxicol INSPECT LB Beirut Lebanon Lebanese Int Univ Sch Pharm Beirut Lebanon Ahmed Bin Mohammad Mil Coll Dept Management Doha Qatar Pante Univ Social & Polit Sci Fac Psychol Athens Greece Royal Coll Surg Ireland Bahrain Adliya Bahrain Munzur Univ Dept Midwifery Fac Hlth Sci Tunceli Turkiye Vis Coll Riyadh Dept Oral Med & Diagnost Sci Vis Coll Dent & Nursing Riyadh Saudi Arabia Univ Int La Rioja Facultad Salud Logrono Spain Fed Inst Educ Sci & Technol Southeast Minas Gerais Barbacena Brazil Univ Islam Indonesia Dept Psychol Yogyakarta Indonesia Aberystwyth Univ Dept Psychol Aberystwyth Wales Neapolis Univ Pafos Dept Psychol Paphos Cyprus De La Salle Univ Dept Psychol Manila Philippines Ibadan Polytech Dept Gen Studies Ibadan Nigeria Univ Ibadan Dept Psychol Ibadan Nigeria Klaipeda Univ Hlth Res & Innovat Sci Ctr Fac Hlth Sci Klaipeda Lithuania Charles Univ Prague Dept Psychol Fac Arts Prague Czech Republic Sapienza Univ Rome Dept Psychol Rome Italy Heriot Watt Univ Malaysia Sch Social Sci Putrajaya Malaysia Liverpool John Moores Univ Sch Psychol Fac Hlth Liverpool England Univ Iceland Fac Nursing & Midwifery Reykjavik Iceland Istanbul Gedik Univ Dept Nursing Fac Hlth Sci Istanbul Turkiye Univ Rijeka Dept Psychol Fac Humanities & Social Sci Rijeka Croatia ECOBES Res & Transfer Cegep De Jonquiere PQ Canada Univ San Francisco Quito USFQ Colegio Ciencias Soci & Humanidades Quito Ecua

ObjectivesThe 12-item Self-Compassion Scale-Short Form (SCS-SF) is a widely used instrument for the assessment of self-compassion. To date, there have been few examinations of this instrument's psychometric properties, particularly across nations and languages. Therefore, we used data from the Body Image in Nature Survey (BINS) to assess measurement invariance of the SCS-SF across nations, languages, gender identities, and age *** (N = 56,968) from 65 nations completed the SCS-SF in 40 languages. Using these data, we tested various hypothesised models of the SCS-SF in the total sample and, using multi-group confirmatory factor analysis, tested for invariance of the optimal model across national groups, languages, gender identities, and age *** the total dataset, we found that an 11-item, 2-factor model (i.e., SCS-11) provided best fit to the data, with the two factors tapping distinct constructs of compassionate and uncompassionate self-responding. The SCS-11 was found to be partially scalar invariant across national groups and languages, and fully scalar invariant across gender identities and age groups. There was wide variation in latent means for the two factors, particularly across national groups and languages. Further analyses showed negligible associations between the two factors and sociodemographic variables, including marital status, financial security, and *** results suggest that it may be possible to derive a stable 2-factor model of the SCS-SF for use in cross-cultural research, but also highlight the likelihood of cross-national and cross-linguistic variations in the way that self-compassion is understood.

关键词： Self-Compassion Scale Short Form Measurement invariance Cross-cultural Multi-group confirmatory factor analysis (MG-CFA)

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Hydroclimatic variability and predictability: a survey of recent research

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HYDROLOGY AND EARTH SYSTEM SCIENCES 2017年第7期21卷 3777-3798页

作者： Koster, Randal D. Betts, Alan K. Dirmeyer, Paul A. Bierkens, Marc Bennett, Katrina E. Dery, Stephen J. Evans, Jason P. Fu, Rong Hernandez, Felipe Leung, L. Ruby Liang, Xu Masood, Muhammad Savenije, Hubert Wang, Guiling Yuan, Xing NASA GSFC Global Modeling & Assimilat Off Greenbelt MD 20771 USA Atmospher Res Pittsford VT USA George Mason Univ Ctr Ocean Land Atmosphere Studies Fairfax VA 22030 USA Univ Utrecht Dept Phys Geog Utrecht Netherlands Los Alamos Natl Lab Earth & Environm Sci Los Alamos NM USA Univ Northern British Columbia Environm Sci & Engn Program Prince George BC Canada UNSW Climate Change Res Ctr Sydney NSW Australia UNSW ARC Ctr Excellence Climate Syst Sci Sydney NSW Australia Univ Calif Los Angeles Dept Atmospher & Ocean Sci Los Angeles CA USA Univ Pittsburgh Dept Civil & Environm Engn Pittsburgh PA USA Pacific Northwest Natl Lab Atmospher Sci & Global Change Div POB 999 Richland WA USA BWDB Design Circle 1 Dhaka Bangladesh Delft Univ Technol Fac Civil Engn & Geosci Water Resources Sect Stevinweg 1 NL-2628 CN Delft Netherlands Univ Connecticut Dept Civil & Environm Engn Storrs CT USA Univ Connecticut Ctr Environm Sci & Engn Storrs CT USA Chinese Acad Sci Inst Atmospher Phys CAS Key Lab Reg Climate Environm Temperate East A Beijing Peoples R China

Recent research in large-scale hydroclimatic variability is surveyed, focusing on five topics: (i) variability in general, (ii) droughts, (iii) floods, (iv) land-atmosphere coupling, and (v) hydroclimatic prediction. Each surveyed topic is supplemented by illustrative examples of recent research, as presented at a 2016 symposium honoring the career of Professor Eric Wood. Taken together, the recent literature and the illustrative examples clearly show that current research into hydroclimatic variability is strong, vibrant, and multifaceted.

关键词： drought Holocene current research

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Role of computer-aided drug design in modern drug discovery

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ARCHIVES OF PHARMACAL RESEARCH 2015年第9期38卷 1686-1701页

作者： Macalino, Stephani Joy Y. Gosu, Vijayakumar Hong, Sunhye Choi, Sun Ewha Womans Univ Natl Leading Res Lab Mol Modeling & Drug Design Coll Pharm Seoul 120750 South Korea Ewha Womans Univ Grad Sch Pharmaceut Sci Seoul 120750 South Korea Ewha Womans Univ Global Top Res Program 5 Seoul 120750 South Korea

Drug discovery utilizes chemical biology and computational drug design approaches for the efficient identification and optimization of lead compounds. Chemical biology is mostly involved in the elucidation of the biological function of a target and the mechanism of action of a chemical modulator. On the other hand, computer-aided drug design makes use of the structural knowledge of either the target (structure-based) or known ligands with bioactivity (ligand-based) to facilitate the determination of promising candidate drugs. Various virtual screening techniques are now being used by both pharmaceutical companies and academic research groups to reduce the cost and time required for the discovery of a potent drug. Despite the rapid advances in these methods, continuous improvements are critical for future drug discovery tools. Advantages presented by structure-based and ligand-based drug design suggest that their complementary use, as well as their integration with experimental routines, has a powerful impact on rational drug design. In this article, we give an overview of the current computational drug design and their application in integrated rational drug development to aid in the progress of drug discovery research.

关键词： Computer-aided drug design Virtual screening QSAR Pharmacophore

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α-Substituted 2-(3-fluoro-4-methylsulfonamidophenyl)acetamides as potent TRPV1 antagonists

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BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 2015年第11期25卷 2326-2330页

作者： Phuong-Thao Tran Kim, Ho Shin Ann, Jihyae Kim, Sung-Eun Kim, Changhoon Hong, Mannkyu Hoang, Van-Hai Ngo, Van T. H. Hong, Sunhye Cui, Minghua Choi, Sun Blumberg, Peter M. Frank-Foltyn, Robert Bahrenberg, Gregor Stockhausen, Hannelore Christoph, Thomas Lee, Jeewoo Seoul Natl Univ Pharmaceut Sci Res Inst Coll Pharm Med Chem Lab Seoul 151742 South Korea Ewha Womans Univ Grad Sch Pharmaceut Sci Coll Pharm Natl Leading Res Lab Mol Modeling & Drug Design Seoul 120750 South Korea Ewha Womans Univ Global Top Res Program 5 Seoul 120750 South Korea NCI Lab Canc Biol & Genet Ctr Canc Res NIH Bethesda MD 20892 USA Grunenthal GmbH Grunenthal Innovat D-52078 Aachen Germany

A series of alpha-substituted acetamide derivatives of previously reported 2-(3-fluoro-4-methylsulfonamidophenyl) propanamide leads (1, 2) were investigated for antagonism of hTRPV1 activation by capsaicin. Compound 34, which possesses an alpha-m-tolyl substituent, showed highly potent and selective antagonism of capsaicin with K-i(CAP) = 0.1 nM. It thus reflected a 3-fold improvement in potency over parent 1. Docking analysis using our homology model indicated that the high potency of 34 might be attributed to a specific hydrophobic interaction of the m-tolyl group with the receptor. (C) 2015 Elsevier Ltd. All rights reserved.

关键词： TRPV1 antagonist Analgesic Capsaicin Molecular modeling

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6,6-Fused heterocyclic ureas as highly potent TRPV1 antagonists

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BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 2015年第4期25卷 803-806页

作者： Sun, Wei Kim, Hyo-Shin Lee, Sunho Jung, Aeran Kim, Sung-Eun Ann, Jihyae Yoon, Suyoung Choi, Sun Lee, Jin Hee Blumberg, Peter M. Frank-Foltyn, Robert Bahrenberg, Gregor Schiene, Klaus Stockhausen, Hannelore Christoph, Thomas Frormann, Sven Lee, Jeewoo Shenyang Pharmaceut Univ Shenyang 110016 Peoples R China Seoul Natl Univ Pharmaceut Sci Res Inst Coll Pharm Seoul 151742 South Korea Ewha Womans Univ Grad Sch Pharmaceut Sci Coll Pharm Natl Leading Res Lab Mol Modeling & Drug Design Seoul 120750 South Korea Ewha Womans Univ Global Top Res Program 5 Seoul 120750 South Korea NCI Lab Canc Biol & Genet Ctr Canc Res NIH Bethesda MD 20892 USA Grunenthal GmbH Grunenthal Innovat D-52078 Aachen Germany

A series of N-[{2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-pyridin-3-yl}methyl] N'-(6,6-fused heterocyclic) ureas have been investigated as hTRPV1 antagonists. Among them, compound 15 showed highly potent TRPV1 antagonism to capsaicin, with K-i(ant) = 0.2 nM, as well as antagonism to other activators, and it was efficacious in a pain model. A docking study of 15 with our hTRPV1 homology model indicates that there is crucial hydrogen bonding between the ring nitrogen and the receptor, contributing to its potency. (C) 2015 Elsevier Ltd. All rights reserved.

关键词： Vanilloid receptor 1 TRPV1 antagonist Analgesic Molecular modeling

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Structure activity relationships of benzyl C-region analogs of 2-(3-fluoro-4-methylsulfonamidophenyl)propanamides as potent TRPV1 antagonists

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BIOORGANIC & MEDICINAL CHEMISTRY 2015年第21期23卷 6844-6854页

作者： Ann, Jihyae Jung, Aeran Kim, Mi-Yeon Kim, Hyuk-Min Ryu, HyungChul Kim, Sunjoo Kang, Dong Wook Hong, Sunhye Cui, Minghua Choi, Sun Blumberg, Peter M. Frank-Foltyn, Robert Bahrenberg, Gregor Stockhausen, Hannelore Christoph, Thomas Lee, Jeewoo Seoul Natl Univ Pharmaceut Sci Res Inst Coll Pharm Med Chem Lab Seoul 151742 South Korea J2H Biotech Ansan Gyeonggi Do South Korea Catholic Univ Deagu Dept Pharmaceut Sci & Technol Coll Hlth & Med Sci Gyongsan 712702 Gyeongsangbuk D South Korea Ewha Womans Univ Grad Sch Pharmaceut Sci Coll Pharm Natl Leading Res Lab Mol Modeling & Drug Design Seoul 120750 South Korea Ewha Womans Univ Global Top Res Program 5 Seoul 120750 South Korea NCI Lab Canc Biol & Genet Ctr Canc Res NIH Bethesda MD 20892 USA Grunenthal GmbH Grunenthal Innovat D-52078 Aachen Germany

A series of 2-substituted 4-(trifluoromethyl)benzyl C-region analogs of 2-(3-fluoro-4-methylsulfonamidophenyl)propanamides were investigated for hTRPV1 antagonism. The analysis indicated that the phenyl C-region derivatives exhibited better antagonism than those of the corresponding pyridine surrogates for most of the series examined. Among the phenyl C-region derivatives, the two best compounds 43 and 445 antagonized capsaicin selectively relative to their antagonism of other activators and showed excellent potencies with K-i(CAP) = 0.3 nM. These two compounds blocked capsaicin-induced hypothermia, consistent with TRPV1 as their site of action, and they demonstrated promising analgesic activities in a neuropathic pain model without hyperthermia. The docking study of 445 in our hTRPV1 homology model indicated that its binding mode was similar with that of its pyridine surrogate in the A- and B-regions but displayed a flipped configuration in the C-region. (C) 2015 Elsevier Ltd. All rights reserved.

关键词： Vanilloid receptor 1 TRPV1 antagonists Analgesic

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UCF Smart Mailbox: Reinforcing Communications in the Neighborhoods

UCF Smart Mailbox: Reinforcing Communications in the Neighbo...

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作者： Angelopoulou, Anastasia Mykoniatis, Konstantinos Carlson, Karen Kim, Si-Jung Modeling and Simulation Graduate Program University of Central Florida Orlando FL 32816 United States Digital Media - School of Visual Arts and Design University of Central Florida Orlando FL 32816 United States

ISBN: (纸本)9783319078564

Commonplace objects are being redesigned with digital functionality. Near invisible networks of radio frequency identification tags (RFID) are being deployed on almost every type of consumer product, and the "Ambient intelligence" promises to form a global network of physical objects as ubiquitous as the worldwide web itself. This diverse global network, "the internet of things" (IoT), provides digital connectivity on top of existing infrastructure and items. Nascent "smart object" developments like the presented "UCF Smart Mailbox," not only reformulate our relationship with the objects themselves, but they can also support social relationships that contribute to the sustainability of the society. © Springer International Publishing Switzerland 2014.

关键词： Consumer products

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The Cell Shape-determining Csd6 Protein from Helicobacter pylori Constitutes a New Family of L,D-Carboxypeptidase

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JOURNAL OF BIOLOGICAL CHEMISTRY 2015年第41期290卷 25103-25117页

作者： Kim, Hyoun Sook Im, Ha Na An, Doo Ri Yoon, Ji Young Jang, Jun Young Mobashery, Shahriar Hesek, Dusan Lee, Mijoon Yoo, Jakyung Cui, Minghua Choi, Sun Kim, Cheolhee Lee, Nam Ki Kim, Soon-Jong Kim, Jin Young Bang, Geul Han, Byung Woo Lee, Byung Il Yoon, Hye Jin Suh, Se Won Seoul Natl Univ Coll Pharm Dept Chem Seoul 151742 South Korea Seoul Natl Univ Coll Nat Sci Dept Biophys & Chem Biol Seoul 151742 South Korea Seoul Natl Univ Coll Pharm Res Inst Pharmaceut Sci Seoul 151742 South Korea Univ Notre Dame Dept Chem & Biochem Notre Dame IN 46556 USA Ewha Womans Univ Grad Sch Pharmaceut Sci Coll Pharm Natl Leading Res Lab Mol Modeling & Drug Design Seoul 120750 South Korea Ewha Womans Univ Global Top Res Program 5 Seoul 120750 South Korea POSTECH Dept Phys Pohang 790784 South Korea Mokpo Natl Univ Dept Chem Chungnam 534729 South Korea Korea Basic Sci Inst Div Mass Spectrometry Chungbuk 363883 South Korea Natl Canc Ctr Res Inst Div Convergence Technol Biomol Funct Res Branch Gyeonggi 410769 South Korea

Helicobacter pylori causes gastrointestinal diseases, including gastric cancer. Its high motility in the viscous gastric mucosa facilitates colonization of the human stomach and depends on the helical cell shape and the flagella. In H. pylori, Csd6 is one of the cell shape-determining proteins that play key roles in alteration of cross-linking or by trimming of peptidoglycan muropeptides. Csd6 is also involved in deglycosylation of the flagellar protein FlaA. To better understand its function, biochemical, biophysical, and structural characterizations were carried out. We show that Csd6 has a three-domain architecture and exists as a dimer in solution. The N-terminal domain plays a key role in dimerization. The middle catalytic domain resembles those of L,D-transpeptidases, but its pocket-shaped active site is uniquely defined by the four loops I to IV, among which loops I and III show the most distinct variations from the known L,D-transpeptidases. Mass analyses confirm that Csd6 functions only as an L,D-carboxypeptidase and not as an L,D-transpeptidase. The D-Ala-complexed structure suggests possible binding modes of both the substrate and product to the catalytic domain. The C-terminal nuclear transport factor 2-like domain possesses a deep pocket for possible binding of pseudaminic acid, and in silico docking supports its role in deglycosylation of flagellin. On the basis of these findings, it is proposed that H. pylori Csd6 and its homologs constitute a new family of L,D-carboxypeptidase. This work provides insights into the function of Csd6 in regulating the helical cell shape and motility of H. pylori.

关键词： cell motility Helicobacter pylori peptidoglycan protein structure structure-function Csd6 HP0518 L D-carboxypeptidase cell shape flagellin

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The AFLOW fleet for materials discovery

arXiv

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arXiv 2017年

作者： Toher, Cormac Oses, Corey Hicks, David Gossett, Eric Rose, Frisco Nath, Pinku Usanmaz, Demet Ford, Denise C. Perim, Eric Calderon, Camilo E. Plata, Jose J. Lederer, Yoav Jahnátek, Michal Setyawan, Wahyu Wang, Shidong Xue, Junkai Rasch, Kevin Chepulskii, Roman V. Taylor, Richard H. Gomez, Geena Shi, Harvey Supka, Andrew R. Al Orabi, Rabih Al Rahal Gopal, Priya Cerasoli, Frank T. Liyanage, Laalitha Wang, Haihang Siloi, Ilaria Agapito, Luis A. Nyshadham, Chandramouli Hart, Gus L.W. Carrete, Jesús Legrain, Fleur Mingo, Natalio Zurek, Eva Isayev, Olexandr Tropsha, Alexander Sanvito, Stefano Hanson, Robert M. Takeuchi, Ichiro Mehl, Michael J. Kolmogorov, Aleksey N. Yang, Kesong D'Amico, Pino Calzolari, Arrigo Costa, Marcio De Gennaro, Riccardo Nardelli, Marco Buongiorno Fornari, Marco Levy, Ohad Curtarolo, Stefano Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Center for Materials Genomics Duke University DurhamNC27708 United States Departamento de Química Física Universidad de Sevilla Sevilla41012 Spain Department of Physics NRCN P.O. Box 9001 Beer-Sheva84190 Israel Department of Materials Science and Engineering Massachusetts Institute of Technology MA02139 United States Department of Physics and Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Science of Advanced Materials Program Central Michigan University Mount PleasantMI United States Solvay Design and Development of Functional Materials Department AXEL'ONE Collaborative Platform - Innovative Materials Saint Fons Cedex69192 France Department of Physics Department of Chemistry University of North Texas DentonTX76203 United States Department of Physics and Astronomy Brigham Young University ProvoUT84602 United States Institute of Materials Chemistry TU Wien ViennaA-1060 Austria Universite e Grenoble Alpes Grenoble38000 France CEA LITEN 17 Rue des Martyrs Grenoble38054 France Department of Chemistry State University of New York at Buffalo BuffaloNY14260 United States Laboratory for Molecular Modeling Division of Chemical Biology and Medicinal Chemistry UNC Eshelman School of Pharmacy University of North Carolina Chapel HillNC27599 United States School of Physics AMBER and CRANN Institute Trinity College Dublin 2 Ireland Department of Chemistry St. Olaf College NorthfieldMN55057 United States Center for Nanophysics and Advanced Materials University of Maryland College ParkMD20742 United States Department of Materials Science and Engineering University of Maryland College ParkMD20742 United States United States Naval Academy AnnapolisMD21402 United States Department of Physics Binghamton University State University of New York BinghamtonNY13902 United States Depart

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community of users. AFLOW incorporates different computational modules to robustly determine thermodynamic stability, electronic band structures, vibrational dispersions, thermo-mechanical properties and more. The AFLOW data repository is publicly accessible online at ***, with more than 1.7 million materials entries and a panoply of queryable computed properties. Tools to programmatically search and process the data, as well as to perform online machine learning predictions, are also available. Copyright © 2017, The Authors. All rights reserved.

关键词： Calculations

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