Binquan Luan, Tien Huynh. Proteins 2022
Times Cited: 2
Times Cited: 2
Times Cited
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Linlin Zhang, Daizong Lin, Xinyuanyuan Sun, Ute Curth, Christian Drosten, Lucie Sauerhering, Stephan Becker, Katharina Rox, Rolf Hilgenfeld. Science 2020
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Theory and applications of the generalized Born solvation model in macromolecular simulations.
V Tsui, D A Case. Biopolymers 2000
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Crowdsourcing drug discovery for pandemics.
John Chodera, Alpha A Lee, Nir London, Frank von Delft. Nat Chem 2020
John Chodera, Alpha A Lee, Nir London, Frank von Delft. Nat Chem 2020
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SwissParam: a fast force field generation tool for small organic molecules.
Vincent Zoete, Michel A Cuendet, Aurélien Grosdidier, Olivier Michielin. J Comput Chem 2011
Vincent Zoete, Michel A Cuendet, Aurélien Grosdidier, Olivier Michielin. J Comput Chem 2011
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Remdesivir for the Treatment of Covid-19 - Final Report.
John H Beigel, Kay M Tomashek, Lori E Dodd, Aneesh K Mehta, Barry S Zingman, Andre C Kalil, Elizabeth Hohmann, Helen Y Chu, Annie Luetkemeyer, Susan Kline,[...]. N Engl J Med 2020
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Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur.
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50
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy.
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MM/GBSA binding energy prediction on the PDBbind data set: successes, failures, and directions for further improvement.
Paulette A Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Romain M Wolf. J Chem Inf Model 2013
Paulette A Greenidge, Christian Kramer, Jean-Christophe Mozziconacci, Romain M Wolf. J Chem Inf Model 2013
50
Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Wenhao Dai, Bing Zhang, Xia-Ming Jiang, Haixia Su, Jian Li, Yao Zhao, Xiong Xie, Zhenming Jin, Jingjing Peng, Fengjiang Liu,[...]. Science 2020
Wenhao Dai, Bing Zhang, Xia-Ming Jiang, Haixia Su, Jian Li, Yao Zhao, Xiong Xie, Zhenming Jin, Jingjing Peng, Fengjiang Liu,[...]. Science 2020
50
Computationally efficient methodology for atomic-level characterization of dendrimer-drug complexes: a comparison of amine- and acetyl-terminated PAMAM.
Ariela Vergara-Jaque, Jeffrey Comer, Luis Monsalve, Fernando D González-Nilo, Claudia Sandoval. J Phys Chem B 2013
Ariela Vergara-Jaque, Jeffrey Comer, Luis Monsalve, Fernando D González-Nilo, Claudia Sandoval. J Phys Chem B 2013
50
SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity.
Tomonari Muramatsu, Chie Takemoto, Yong-Tae Kim, Hongfei Wang, Wataru Nishii, Takaho Terada, Mikako Shirouzu, Shigeyuki Yokoyama. Proc Natl Acad Sci U S A 2016
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50
The SARS-CoV-2 main protease as drug target.
Sven Ullrich, Christoph Nitsche. Bioorg Med Chem Lett 2020
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Automated extraction of chemical synthesis actions from experimental procedures.
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Newly discovered coronavirus as the primary cause of severe acute respiratory syndrome.
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AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.
Oleg Trott, Arthur J Olson. J Comput Chem 2010
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50
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Alice Douangamath, Daren Fearon, Paul Gehrtz, Tobias Krojer, Petra Lukacik, C David Owen, Efrat Resnick, Claire Strain-Damerell, Anthony Aimon, Péter Ábrányi-Balogh,[...]. Nat Commun 2020
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50
Combined Computational-Experimental Approach to Explore the Molecular Mechanism of SaCas9 with a Broadened DNA Targeting Range.
Binquan Luan, Guangxue Xu, Mei Feng, Le Cong, Ruhong Zhou. J Am Chem Soc 2019
Binquan Luan, Guangxue Xu, Mei Feng, Le Cong, Ruhong Zhou. J Am Chem Soc 2019
50
Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power.
Zhe Wang, Huiyong Sun, Xiaojun Yao, Dan Li, Lei Xu, Youyong Li, Sheng Tian, Tingjun Hou. Phys Chem Chem Phys 2016
Zhe Wang, Huiyong Sun, Xiaojun Yao, Dan Li, Lei Xu, Youyong Li, Sheng Tian, Tingjun Hou. Phys Chem Chem Phys 2016
50
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Enhanced binding of the N501Y-mutated SARS-CoV-2 spike protein to the human ACE2 receptor: insights from molecular dynamics simulations.
Binquan Luan, Haoran Wang, Tien Huynh. FEBS Lett 2021
Binquan Luan, Haoran Wang, Tien Huynh. FEBS Lett 2021
50
Molecular dynamics simulations of biomolecules.
Martin Karplus, J Andrew McCammon. Nat Struct Biol 2002
Martin Karplus, J Andrew McCammon. Nat Struct Biol 2002
50
Insights into SARS-CoV-2's Mutations for Evading Human Antibodies: Sacrifice and Survival.
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50
Structures of two coronavirus main proteases: implications for substrate binding and antiviral drug design.
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In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2's Main Protease.
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The 'rule of three' for fragment-based drug discovery: where are we now?
Harren Jhoti, Glyn Williams, David C Rees, Christopher W Murray. Nat Rev Drug Discov 2013
Harren Jhoti, Glyn Williams, David C Rees, Christopher W Murray. Nat Rev Drug Discov 2013
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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors.
Zhenming Jin, Xiaoyu Du, Yechun Xu, Yongqiang Deng, Meiqin Liu, Yao Zhao, Bing Zhang, Xiaofeng Li, Leike Zhang, Chao Peng,[...]. Nature 2020
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A new coronavirus associated with human respiratory disease in China.
Fan Wu, Su Zhao, Bin Yu, Yan-Mei Chen, Wen Wang, Zhi-Gang Song, Yi Hu, Zhao-Wu Tao, Jun-Hua Tian, Yuan-Yuan Pei,[...]. Nature 2020
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50
Challenges in protein folding simulations: Timescale, representation, and analysis.
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All-atom empirical potential for molecular modeling and dynamics studies of proteins.
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Scalable molecular dynamics with NAMD.
James C Phillips, Rosemary Braun, Wei Wang, James Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D Skeel, Laxmikant Kalé, Klaus Schulten. J Comput Chem 2005
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H C Stephen Chan, Hanbin Shan, Thamani Dahoun, Horst Vogel, Shuguang Yuan. Trends Pharmacol Sci 2019
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