Results 1 to 10 of about 9,295,984 (53)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Journal of Chemical Physics, 2021 This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015.E. Epifanovsky, A. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, N. Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, A. L. Dempwolff, Zhengting Gan, D. Hait, P. Horn, Leif D Jacobson, I. Kaliman, J. Kussmann, A. Lange, K. Lao, Daniel S. Levine, Jie Liu, Simon McKenzie, Adrian F. Morrison, K. Nanda, F. Plasser, D. Rehn, M. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan C Alguire, J. H. Andersen, V. Athavale, Dennis Barton, K. Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, E. Berquist, Hugh G. A. Burton, A. Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, K. D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qing Feng, Triet Friedhoff, James R Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew B Goldey, J. Gomes, Cristina E. Gonzalez-Espinoza, Sahil Gulania, A. Gunina, M. W. Hanson-Heine, Phillip H P Harbach, A. Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Z. C. Holden, Shannon Houck, Xu-Feng Huang, Kerwin Hui, B. Huynh, M. Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, B. Kaduk, S. Kähler, K. Khistyaev, Jaehoon Kim, Gergely Kis, P. Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, D. Kosenkov, Laura Koulias, T. Kowalczyk, C. M. Krauter, Karl Y Kue, A. Kunitsa, T. Kus, István Ladjánszki, A. Landau, K. Lawler, Daniel Lefrancois, S. Lehtola, Run R. Li, Yi‐Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. Manzer, Shan-Ping Mao, A. Marenich, Thomas Markovich, S. Mason, S. Maurer, Peter F McLaughlin, M. Menger, J. Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Mullinax, Katherine J. Oosterbaan, G. Paran, Alexander C Paul, Suranjan K Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, E. Proynov, Á. Rák, E. Ramos‐Cordoba, Bhaskar Rana, A. E. Rask, Adam Rettig, R. M. Richard, F. Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, S. Sharada, W. Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric Sundstrom, Z. Tao, Jonathan Thirman, G. Tornai, T. Tsuchimochi, N. Tubman, S. Veccham, Oleg A. Vydrov, J. Wenzel, Jonathon Witte, A. Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, D. Zuev, Alán Aspuru-Guzik, A. Bell, N. Besley, K. Bravaya, B. Brooks, D. Casanova, Jeng-Da Chai, S. Coriani, C. Cramer, G. Cserey, A. DePrince, R. DiStasio, A. Dreuw, Barry D. Dunietz, T. Furlani, W. Goddard, S. Hammes‐Schiffer, T. Head‐Gordon, W. Hehre, Chao‐Ping Hsu, Thomas-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. Lambrecht, Wanzhen Liang, N. Mayhall, C. W. McCurdy, J. Neaton, C. Ochsenfeld, John A. Parkhill, R. Peverati, V. Rassolov, Y. Shao, L. Slipchenko, T. Stauch, R. P. Steele, Joseph E. Subotnik, A. Thom, A. Tkatchenko, D. Truhlar, T. Van Voorhis, T. Wesołowski, K. B. Whaley, H. Woodcock, P. Zimmerman, S. Faraji, P. Gill, M. Head‐Gordon, J. Herbert, A. Krylov +219 moresemanticscholar +1 more sourceThe complete sequence of a human genome
bioRxiv, 2021 In 2001, Celera Genomics and the International Human Genome Sequencing Consortium published their initial drafts of the human genome, which revolutionized the field of genomics.S. Nurk, S. Koren, A. Rhie, Mikko Rautiainen, Andrey V. Bzikadze, Alla Mikheenko, Mitchell R. Vollger, Nicolas Altemose, L. Uralsky, Ariel Gershman, S. Aganezov, Savannah J. Hoyt, M. Diekhans, Glennis A. Logsdon, Michael Alonge, S. Antonarakis, M. Borchers, G. Bouffard, Shelise Y. Brooks, G. V. Caldas, Haoyu Cheng, Chen-Shan Chin, W. Chow, L. D. de Lima, Philip C. Dishuck, R. Durbin, T. Dvorkina, Ian T. Fiddes, G. Formenti, R. Fulton, Arkarachai Fungtammasan, Erik K. Garrison, Patrick G. S. Grady, Tina A. Graves-Lindsay, Ira M. Hall, Nancy F. Hansen, Gabrielle Hartley, Marina Haukness, K. Howe, M. Hunkapiller, Chirag Jain, Miten Jain, E. Jarvis, Peter Kerpedjiev, Melanie Kirsche, M. Kolmogorov, J. Korlach, Milinn Kremitzki, Heng Li, Valerie V B Maduro, T. Marschall, Ann M. McCartney, Jennifer McDaniel, Danny E. Miller, J. Mullikin, E. Myers, Nathan D. Olson, B. Paten, P. Peluso, P. Pevzner, David Porubsky, T. Potapova, E. Rogaev, J. Rosenfeld, S. Salzberg, Valerie A. Schneider, F. Sedlazeck, Kishwar Shafin, Colin J. Shew, Alaina Shumate, Y. Sims, A. Smit, Daniela C. Soto, Ivan Sovic, Jessica M. Storer, Aaron M. Streets, B. Sullivan, F. Thibaud-Nissen, J. Torrance, Justin Wagner, B. Walenz, A. Wenger, J. Wood, Chunlin Xiao, Stephanie M. Yan, Alice C. Young, S. Zarate, U. Surti, R. McCoy, M. Dennis, I. Alexandrov, J. Gerton, R. O’Neill, W. Timp, J. Zook, M. Schatz, E. Eichler, K. Miga, A. Phillippy +98 moresemanticscholar +1 more sourceAMRFinderPlus and the Reference Gene Catalog facilitate examination of the genomic links among antimicrobial resistance, stress response, and virulence
Scientific Reports, 2021 Antimicrobial resistance (AMR) is a significant public health threat. With the rise of affordable whole genome sequencing, in silico approaches to assessing AMR gene content can be used to detect known resistance mechanisms and potentially identify novel M. Feldgarden, V. Brover, N. González-Escalona, J. Frye, Julie Haendiges, D. Haft, M. Hoffmann, J. Pettengill, Arjun B. Prasad, G. Tillman, G. Tyson, W. Klimke +11 moresemanticscholar +1 more sourceAmberTools
Journal of Chemical Information and Modeling, 2023 AmberTools is a free and open-source collection of programs used to set up, run, and analyze molecular simulations. The newer features contained within AmberTools23 are briefly described in this Application note.David A Case, H. Aktulga, Kellon Belfon, Davide Cerutti, G. A. Cisneros, V. Cruzeiro, Negin Forouzesh, Timothy J. Giese, Andreas W Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet Cagri Kaymak, Edward King, T. Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, T. Luchko, Ray Luo, M. Manathunga, Matias R Machado, H. Nguyen, Kurt A. O'Hearn, Alexey V Onufriev, F. Pan, S. Pantano, Ruxi Qi, A. Rahnamoun, Ali Risheh, Stephan N. Schott-Verdugo, Akhil Shajan, Jason M. Swails, Junmei Wang, Haixin Wei, Xiong Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E. Cheatham, Dan Roe, Adrian Roitberg, Carlos Simmerling, D. York, Maria C. Nagan, K. Merz +46 moresemanticscholar +1 more sourceGW170817: Measurements of Neutron Star Radii and Equation of State. [PDF]
Physical Review Letters, 2018 On 17 August 2017, the LIGO and Virgo observatories made the first direct detection of gravitational waves from the coalescence of a neutron star binary system.B. Abbott, R. Abbott, T. Abbott, F. Acernese, K. Ackley, C. Adams, T. Adams, P. Addesso, R. Adhikari, V. Adya, C. Affeldt, B. Agarwal, M. Agathos, K. Agatsuma, N. Aggarwal, O. Aguiar, L. Aiello, A. Ain, P. Ajith, B. Allen, B. Allen, G. Allen, A. Allocca, M. Aloy, P. Altin, A. Amato, A. Ananyeva, S. Anderson, W. Anderson, S. Angelova, S. Antier, S. Appert, K. Arai, M. Araya, J. Areeda, M. Arène, N. Arnaud, K. Arun, S. Ascenzi, G. Ashton, M. Ast, S. Aston, P. Astone, D. V. Atallah, F. Aubin, P. Aufmuth, C. Aulbert, K. AultONeal, C. Austin, A. Ávila-Álvarez, S. Babak, S. Babak, P. Bacon, F. Badaracco, M. Bader, S. Bae, P. Baker, F. Baldaccini, G. Ballardin, S. Ballmer, S. Banagiri, J. Barayoga, S. Barclay, B. Barish, D. Barker, K. Barkett, S. Barnum, F. Barone, B. Barr, L. Barsotti, M. Barsuglia, D. Barta, J. Bartlett, I. Bartos, R. Bassiri, A. Basti, J. Batch, M. Bawaj, J. Bayley, M. Bazzan, B. Bécsy, C. Beer, M. Bejger, I. Belahcene, A. Bell, D. Beniwal, M. Bensch, B. Berger, G. Bergmann, S. Bernuzzi, J. Bero, C. Berry, D. Bersanetti, A. Bertolini, J. Betzwieser, R. Bhandare, I. Bilenko, S. Bilgili, G. Billingsley, C. Billman, J. Birch, R. Birney, O. Birnholtz, S. Biscans, S. Biscans, S. Biscoveanu, A. Bisht, M. Bitossi, M. Bizouard, J. Blackburn, J. Blackman, C. Blair, D. Blair, R. Blair, S. Bloemen, O. Bock, N. Bode, M. Boer, Y. Boetzel, G. Bogaert, A. Bohe, F. Bondu, E. Bonilla, R. Bonnand, P. Booker, B. Boom, C. D. Booth, R. Bork, V. Boschi, S. Bose, S. Bose, K. Bossie, V. Bossilkov, J. Bosveld, Y. Bouffanais, A. Bozzi, C. Bradaschia, P. Brady, A. Bramley, M. Branchesi, J. Brau, T. Briant, F. Brighenti, A. Brillet, M. Brinkmann, V. Brisson, P. Brockill, A. Brooks, Daniel Brown, S. Brunett, C. Buchanan, A. Buikema, T. Bulik, H. Bulten, A. Buonanno, A. Buonanno, D. Buskulic, C. Buy, R. Byer, M. Cabero, L. Cadonati, G. Cagnoli, C. Cahillane, J. C. Bustillo, T. Callister, E. Calloni, J. Camp, M. Canepa, P. Canizares, K. Cannon, H. Cao, Junwei Cao, C. Capano, E. Capocasa, F. Carbognani, S. Caride, M. Carney, G. Carullo, J. Diaz, C. Casentini, S. Caudill, M. Cavaglià, F. Cavalier, R. Cavalieri, G. Cella, C. Cepeda, P. Cerdá-Durán, G. Cerretani, E. Cesarini, O. Chaibi, S. Chamberlin, M. Chan, S. Chao, P. Charlton, E. Chase, E. Chassande-Mottin, D. Chatterjee, K. Chatziioannou, B. Cheeseboro, Hsiao-Wen Chen, Xingang Chen, Yanbei Chen, Hai-Ping Cheng, H. Chia, A. Chincarini, A. Chiummo, T. Chmiel, H. Cho, M. Cho, J. Chow, N. Christensen, Q. Chu, A. J. Chua, S. Chua, K. Chung, S. Chung, G. Ciani, G. Ciani, A. Ciobanu, R. Ciolfi, F. Cipriano, C. Cirelli, A. Cirone, F. Clara, J. Clark, P. Clearwater, F. Cleva, C. Cocchieri, E. Coccia, P. Cohadon, D. Cohen, A. Colla, C. Collette, C. Collins, L. Cominsky, M. Constancio, L. Conti, S. Cooper, P. Corban, T. Corbitt, I. Cordero-Carrión, K. Corley, N. Cornish, A. Corsi, S. Cortese, C. A. Costa, R. Cotesta, M. Coughlin, S. Coughlin, S. Coughlin, J. Coulon, S. Countryman, P. Couvares, P. Covas, E. Cowan, D. Coward, M. Cowart, D. Coyne, R. Coyne, J. Creighton, T. Creighton, J. Cripe, S. Crowder, T. Cullen, A. Cumming, L. Cunningham, E. Cuoco, T. D. Canton, G. Dalya, S. Danilishin, S. D’Antonio, K. Danzmann, A. Dasgupta, C. F. S. Costa, V. Dattilo, I. Dave, M. Davier, D. Davis, E. Daw, B. Day, D. Debra, M. Deenadayalan, J. Degallaix, M. D. Laurentis, S. Deléglise, W. D. Pozzo, N. Demos, T. Denker, T. Dent, R. Pietri, J. Derby, V. Dergachev, R. Rosa, C. Rossi, R. DeSalvo, O. D. Varona, S. Dhurandhar, M. Díaz, T. Dietrich, L. Fiore, M. Giovanni, T. D. Girolamo, A. Lieto, B. Ding, S. D. Pace, I. Palma, F. Renzo, A. Dmitriev, Zoheyr Doctor, V. Dolique, F. Donovan, K. Dooley, K. Dooley, S. Doravari, I. Dorrington, M. Álvarez, T. Downes, M. Drago, C. Dreissigacker, J. Driggers, Z. Du, P. Dupej, S. Dwyer, P. Easter, T. Edo, M. Edwards, A. Effler, H. Eggenstein, P. Ehrens, J. Eichholz, S. Eikenberry, M. Eisenmann, R. Eisenstein, R. Essick, H. Estellés, D. Estevez, Z. Etienne, T. Etzel, M. Evans, T. Evans, V. Fafone, H. Fair, S. Fairhurst, Xiaodan Fan, S. Farinon, B. Farr, W. Farr, E. Fauchon-Jones, Marc Favata, M. Fays, C. Fee, H. Fehrmann, J. Feicht, M. Fejer, F. Feng, Á. Fernández-Galiana, I. Ferrante, E. Ferreira, F. Ferrini, F. Fidecaro, I. Fiori, D. Fiorucci, M. Fishbach, R. Fisher, J. Fishner, M. Fitz-Axen, R. Flaminio, M. Fletcher, H. Fong, J. Font, P. Forsyth, S. Forsyth, J. Fournier, S. Frasca, F. Frasconi, Z. Frei, A. Freise, R. Frey, V. Frey, P. Fritschel, V. Frolov, P. Fulda, M. Fyffe, H. Gabbard, B. Gadre, S. Gaebel, J. Gair, L. Gammaitoni, M. Ganija, S. Gaonkar, A. García, C. García-Quirós, F. Garufi, B. Gateley, S. Gaudio, G. Gaur, V. Gayathri, G. Gemme, E. Génin, A. Gennai, D. George, J. George, L. '. Gergely, V. Germain, S. Ghonge, A. Ghosh, A. Ghosh, Shaon Ghosh, B. Giacomazzo, J. Giaime, J. Giaime, K. Giardina, A. Giazotto, K. Gill, G. Giordano, L. Glover, E. Goetz, R. Goetz, B. Goncharov, G. González, J. Castro, A. Gopakumar, M. Gorodetsky, S. Gossan, M. Gosselin, R. Gouaty, A. Grado, C. Graef, M. Granata, A. Grant, S. Gras, C. Gray, G. Greco, A. Green, R. Green, E. Gretarsson, P. Groot, H. Grote, S. Grunewald, P. Gruning, G. Guidi, H. Gulati, X. Guo, Arnab Sen Gupta, M. Gupta, K. Gushwa, E. Gustafson, R. Gustafson, O. Halim, B. Hall, E. Hall, E. Hamilton, H. Hamilton, G. Hammond, M. Haney, M. Hanke, J. Hanks, C. Hanna, M. Hannam, O. Hannuksela, J. Hanson, T. Hardwick, J. Harms, G. Harry, I. Harry, M. Hart, C. Haster, K. Haughian, J. Healy, A. Heidmann, M. Heintze, H. Heitmann, P. Hello, G. Hemming, M. Hendry, I. Heng, J. Hennig, A. Heptonstall, F. Hernandez, M. Heurs, S. Hild, T. Hinderer, W. C. Ho, D. Hoak, S. Hochheim, D. Hofman, N. Holland, K. Holt, D. Holz, P. Hopkins, C. Horst, J. Hough, E. Houston, E. Howell, A. Hreibi, E. Huerta, D. Huet, B. Hughey, M. Hulko, S. Husa +499 moresemanticscholar +1 more sourceEnrichr: a comprehensive gene set enrichment analysis web server 2016 update
Nucleic Acids Res., 2016 Enrichment analysis is a popular method for analyzing gene sets generated by genome-wide experiments. Here we present a significant update to one of the tools in this domain called Enrichr.Maxim V. Kuleshov, Matthew R. Jones, Andrew D. Rouillard, Nicolas F. Fernandez, Qiaonan Duan, Zichen Wang, Simon Koplev, Sherry L. Jenkins, Kathleen M. Jagodnik, Alexander Lachmann, Michael G. McDermott, Caroline D. Monteiro, Gregory W. Gundersen, Avi Ma’ayan +13 moresemanticscholar +1 more sourceFast gene set enrichment analysis
bioRxiv, 2016 Preranked gene set enrichment analysis (GSEA) is a widely used method for interpretation of gene expression data in terms of biological processes. Here we present FGSEA method that is able to estimate arbitrarily low GSEA P-values with a higher accuracy ...Gennady Korotkevich, V. Sukhov, A. Sergushichev +2 moresemanticscholar +1 more sourceRisk Factors for Postpartum Depression
V F Snegirev Archives of Obstetrics and GynecologyPostpartum depression has recently become an increasingly urgent problem of modern medicine and psychology. Traditionally, this condition is considered as a mental disorder that causes emotional, behavioral and physical changes associated with the ...Daria V. Korolyova, Sofia A Yakunina, Vladislav V Shemyakin, E. Svidinskaya, E. Sosnova +4 moresemanticscholar +1 more sourceTwo-dimensional atomic crystals. [PDF]
Proceedings of the National Academy of Sciences of the United States of America, 2005 We report free-standing atomic crystals that are strictly 2D and can be viewed as individual atomic planes pulled out of bulk crystals or as unrolled single-wall nanotubes.K. Novoselov, D. Jiang, F. Schedin, T. Booth, V. Khotkevich, S. Morozov, A.K. Geim +6 moresemanticscholar +1 more source
