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收藏分享 收藏 分享 收藏 分享 收藏 分享 收藏 分享 收藏 Gating interactions steer loop conformational changes in the active site of the L1 metallo-β-lactamase
Zhao, Zhuoran; Shen, Xiayu; Chen, Shuang; Gu, Jing; Wang, Haun; Mojica, Maria F.; Samanta, Moumita; Bhowmik, Debsindhu; Vila, Alejandro J.; Bonomo, Robert A.; Haider, Shozeb 分享 收藏 Language models for the prediction of SARS-CoV-2 inhibitorsBlanchard, Andrew E.; Gounley, John; Bhowmik, Debsindhu; Shekar, Mayanka Chandra; Lyngaas, Isaac; Gao, Shang; Yin, Junqi; Tsaris, Aristeidis; Wang, Feiyi; Glaser, Jens 分享 收藏 分享 收藏 分享 收藏 分享 收藏 分享 收藏 Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding SitesCho, Eunice; Rosa, Margarida; Anjum, Ruhi; Mehmood, Saman; Soban, Mariya; Mujtaba, Moniza; Bux, Khair; Moin, Syed T.; Tanweer, Mohammad; Dantu, Sarath; Pandini, Alessandro; Yin, Junqi; Ma, Heng; Ramanathan, Arvind; Islam, Barira; Mey, Antonia S. J. S.; Bhowmik, Debsindhu; Haider, Shozeb 分享 收藏 分享 收藏 Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19Acharya, A.; Agarwal, R.; Baker, M. B.; Baudry, J.; Bhowmik, D.; Boehm, S.; Byler, K. G.; Chen, S. Y.; Coates, L.; Cooper, C. J.; Demerdash, O.; Daidone, I; Eblen, J. D.; Ellingson, S.; Forli, S.; Glaser, J.; Gumbart, J. C.; Gunnels, J.; Hernandez, O.; Irle, S.; Kneller, D. W.; Kovalevsky, A.; Larkin, J.; Lawrence, T. J.; LeGrand, S.; Liu, S-H; Mitchell, J. C.; Park, G.; Parks, J. M.; Pavlova, A.; Petridis, L.; Poole, D.; Pouchard, L.; Ramanathan, A.; Rogers, D. M.; Santos-Martins, D.; Scheinberg, A.; Sedova, A.; Shen, Y.; Smith, J. C.; Smith, M. D.; Soto, C.; Tsaris, A.; Thavappiragasam, M.; Tillack, A. F.; Vermaas, J. V.; Vuong, V. Q.; Yin, J.; Yoo, S.; Zahran, M.; Zanetti-Polzi, L. 分享 收藏 Uncovering a membrane-distal conformation of KRAS available to recruit RAF to the plasma membraneVan, 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 分享 收藏 Biochemical and structural analyses reveal that the tumor suppressor neurofibromin (NF1) forms a high-affinity dimerSherekar, Mukul; Han, Sae-Won; Ghirlando, Rodolfo; Messing, Simon; Drew, Matthew; Rabara, Dana; Waybright, Timothy; Juneja, Puneet; O'Neill, Hugh; Stanley, Christopher B.; Bhowmik, Debsindhu; Ramanathan, Arvind; Subramaniam, Sriram; Nissley, Dwight, V; Gillette, William; McCormick, Frank; Esposito, Dominic 分享 收藏 Identification of KRAS membrane bound states using an integrated computational and experimental approachStephen, Andrew G.; Agarwal, Animesh; Garcia, Angel E.; Gnanakaran, Gnana S.; Hettige, Jeevapani; Neale, Christopher; Travers, Timothy; Bhatia, Harsh; Bremer, Peer-Timo; Carpenter, Tim; Glosli, Jim; Ingolfsson, Helgi; Karande, Piyush; Lightstone, Felice; Oppelstrup, Tomas; Stanton, Liam; Sundram, Shiv; Zhang, Xiaohua; Bhowmik, Debsindhu; Ramanathan, Arvind; Stanley, Christopher; Goswami, Debanjan; Gulten, Gulcin; Jean-Francios, Frantz; Simanshu, Dhirendra; Turbyville, Tommy; Shrestha, Rebika; Que Van; McCormick, Frank; Nissley, Dwight; Streitz, Fred; Agamasu, Constance 分享 收藏 Mechanism of glucocerebrosidase activation and dysfunction in Gaucher disease unraveled by molecular dynamics and deep learningRomero, Raquel; Ramanathan, Arvind; Yuen, Tony; Bhowmik, Debsindhu; Mathew, Mehr; Munshi, Lubna Bashir; Javaid, Seher; Bloch, Madison; Lizneva, Daria; Rahimova, Alina; Khan, Ayesha; Taneja, Charit; Kim, Se-Min; Sun, Li; New, Maria I.; Haider, Shozeb; Zaidi, Mone 分享 收藏 
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