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Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors Manrique, Pedro D.; Leus, Inga V.; Lopez, Cesar A.; Mehla, Jitender; Malloci, Giuliano; Gervasoni, Silvia; Vargiu, Attilio V.; Kinthada, Rama K.; Herndon, Liam; Hengartner, Nicolas W.; Walker, John K.; Rybenkov, Valentin V.; Ruggerone, Paolo; Zgurskaya, Helen I.; Gnanakaran, S. 分享 收藏
High dimensional predictions of suicide risk in 4.2 million US Veterans using ensemble transfer learning Dhaubhadel, Sayera; Ganguly, Kumkum; Ribeiro, Ruy M.; Cohn, Judith D.; Hyman, James M.; Hengartner, Nicolas W.; Kolade, Beauty; Singley, Anna; Bhattacharya, Tanmoy; Finley, Patrick; Levin, Drew; Thelen, Haedi; Cho, Kelly; Costa, Lauren; Ho, Yuk-Lam; Justice, Amy C.; Pestian, John; Santel, Daniel; Zamora-Resendiz, Rafael; Crivelli, Silvia; Tamang, Suzanne; Martins, Susana; Trafton, Jodie; Oslin, David W.; Beckham, Jean C.; Kimbrel, Nathan A.; McMahon, Benjamin H. 分享 收藏
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Machine Learning-Driven Multiscale Modeling: Bridging the Scales with a Next-Generation Simulation Infrastructure 机器学习驱动的多尺度建模: 用下一代仿真基础设施桥接尺度 Ingolfsson, Helgi I.; Bhatia, Harsh; Aydin, Fikret; Oppelstrup, Tomas; Lopez, Cesar A.; Stanton, Liam G.; Carpenter, Timothy S.; Wong, Sergio; Di Natale, Francesco; Zhang, Xiaohua; Moon, Joseph Y.; Stanley, Christopher B.; Chavez, Joseph R.; Nguyen, Kien; Dharuman, Gautham; Burns, Violetta; Shrestha, Rebika; Goswami, Debanjan; Gulten, Gulcin; Van, Que N.; Ramanathan, Arvind; Van Essen, Brian; Hengartner, Nicolas W.; Stephen, Andrew G.; Turbyville, Thomas; Bremer, Peer-Timo; Gnanakaran, S.; Glosli, James N.; Lightstone, Felice C.; Nissley, Dwight V.; Streitz, Frederick H. 分享 收藏
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Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework Lopez, Cesar A.; Zhang, Xiaohua; Aydin, Fikret; Shrestha, Rebika; Van, Que N.; Stanley, Christopher B.; Carpenter, Timothy S.; Nguyen, Kien; Patel, Lara A.; Chen, De; Burns, Violetta; Hengartner, Nicolas W.; Reddy, Tyler J. E.; Bhatia, Harsh; Di Natale, Francesco; Tran, Timothy H.; Chan, Albert H.; Simanshu, Dhirendra K.; V. Nissley, Dwight; Streitz, Frederick H.; Stephen, Andrew G.; Turbyville, Thomas J.; Lightstone, Felice C.; Gnanakaran, Sandrasegaram; Ingolfsson, Helgi I.; Neale, Chris 分享 收藏
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Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins 机器学习驱动的多尺度建模揭示了RAS信号蛋白的脂质依赖性动力学 Ingolfsson, Helgi I.; Neale, Chris; Carpenter, Timothy S.; Shrestha, Rebika; Lopez, Cesar A.; Tran, Timothy H.; Oppelstrup, Tomas; Bhatia, Harsh; Stanton, Liam G.; Zhang, Xiaohua; Sundram, Shiv; Di Natale, Francesco; Agarwal, Animesh; Dharuman, Gautham; Schumacher, Sara I. L. Kokkila; Turbyville, Thomas; Gulten, Gulcin; Van, Que N.; Goswami, Debanjan; Jean-Francois, Frantz; Agamasu, Constance; Chen, De; Hettige, Jeevapani J.; Travers, Timothy; Sarkar, Sumantra; Surh, Michael P.; Yang, Yue; Moody, Adam; Liu, Shusen; Van Essen, Brian C.; Voter, Arthur F.; Ramanathan, Arvind; Hengartner, Nicolas W.; Simanshu, Dhirendra K.; Stephen, Andrew G.; Bremer, Peer-Timo; Gnanakaran, S.; Glosli, James N.; Lightstone, Felice C.; McCormick, Frank; Nissley, Dwight, V; Streitz, Frederick H. 分享 收藏
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Predictive Rules of Efflux Inhibition and Avoidance in Pseudomonas aeruginosa Mehla, Jitender; Malloci, Giuliano; Mansbach, Rachael; Lopez, Cesar A.; Tsivkovski, Ruslan; Haynes, Keith; Leus, Inga, V; Grindstaff, Sally B.; Cascella, Robert H.; D'Cunha, Napoleon; Herndon, Liam; Hengartner, Nicolas W.; Margiotta, Enrico; Atzori, Alessio; Vargiu, Attilio V.; Manrique, Pedro D.; Walker, John K.; Lomovskaya, Olga; Ruggerone, Paolo; Gnanakaran, S.; Rybenkov, Valentin V.; Zgurskaya, Helen, I 分享 收藏
Uncovering a membrane-distal conformation of KRAS available to recruit RAF to the plasma membrane Van, Que N.; Lopez, Cesar A.; Tonelli, Marco; Taylor, Troy; Niu, Ben; Stanley, Christopher B.; Bhowmik, Debsindhu; Tran, Timothy H.; Frank, Peter H.; Messing, Simon; Alexander, Patrick; Scott, Daniel; Ye, Xiaoying; Drew, Matt; Chertov, Oleg; Losche, Mathias; Ramanathan, Arvind; Gross, Michael L.; Hengartner, Nicolas W.; Westler, William M.; Markley, John L.; Simanshu, Dhirendra K.; Nissley, Dwight, V; Gillette, William K.; Esposito, Dominic; McCormick, Frank; Gnanakaran, S.; Heinrich, Frank; Stephen, Andrew G. 分享 收藏
Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative Bacteria Mansbach, Rachael A.; Leus, Inga A.; Mehla, Jitender; Lopez, Cesar A.; Walker, John K.; Rybenkov, Valentin V.; Hengartner, Nicolas W.; Zgurskaya, Helen, I; Gnanakaran, S. 分享 收藏
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Integrated OMICS platforms identify LAIR1 genetic variants as novel predictors of cross-sectional and longitudinal susceptibility to severe malaria and all-cause mortality in Kenyan children Achieng, Angela O.; Hengartner, Nicolas W.; Raballah, Evans; Cheng, Qiuying; Anyona, Samuel B.; Lauve, Nick; Guyah, Bernard; Foo-Hurwitz, Ivy; Ong'echa, John M.; McMahon, Benjamin H.; Ouma, Collins; Lambert, Christophe G.; Perkins, Douglas J. 分享 收藏
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