Search Results - "Popov, Konstantin I."

Conformational ensemble of native α-synuclein in solution as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations by Brodie, Nicholas I, Popov, Konstantin I, Petrotchenko, Evgeniy V, Dokholyan, Nikolay V, Borchers, Christoph H

“…Combining structural proteomics experimental data with computational methods is a powerful tool for protein structure prediction. Here, we apply a…”
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MERTK mediated novel site Akt phosphorylation alleviates SAV1 suppression by Jiang, Yao, Zhang, Yanqiong, Leung, Janet Y., Fan, Cheng, Popov, Konstantin I., Su, Siyuan, Qian, Jiayi, Wang, Xiaodong, Holtzhausen, Alisha, Ubil, Eric, Xiang, Yang, Davis, Ian, Dokholyan, Nikolay V., Wu, Gang, Perou, Charles M., Kim, William Y., Earp, H. Shelton, Liu, Pengda

“…Akt plays indispensable roles in cell proliferation, survival and metabolism. Mechanisms underlying posttranslational modification-mediated Akt activation have…”
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Identification of lysine methylation in the core GTPase domain by GoMADScan by Yoshino, Hirofumi, Yin, Guowei, Kawaguchi, Risa, Popov, Konstantin I, Temple, Brenda, Sasaki, Mika, Kofuji, Satoshi, Wolfe, Kara, Kofuji, Kaori, Okumura, Koichi, Randhawa, Jaskirat, Malhotra, Akshiv, Majd, Nazanin, Ikeda, Yoshiki, Shimada, Hiroko, Kahoud, Emily Rose, Haviv, Sasson, Iwase, Shigeki, Asara, John M, Campbell, Sharon L, Sasaki, Atsuo T

“…RAS is the founding member of a superfamily of GTPases and regulates signaling pathways involved in cellular growth control. While recent studies have shown…”
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Synthesis of 5-Benzylamino and 5-Alkylamino-Substituted Pyrimido[4,5-c]quinoline Derivatives as CSNK2A Inhibitors with Antiviral Activity by Asressu, Kesatebrhan Haile, Smith, Jeffery L, Dickmander, Rebekah J, Moorman, Nathaniel J, Wellnitz, James, Popov, Konstantin I, Axtman, Alison D, Willson, Timothy M

“…A series of 5-benzylamine-substituted pyrimido[4,5-c]quinoline derivatives of the CSNK2A chemical probe SGC-CK2-2 were synthesized with the goal of improving…”
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Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations by Brodie, Nicholas I, Popov, Konstantin I, Petrotchenko, Evgeniy V, Dokholyan, Nikolay V, Borchers, Christoph H

“…We present an integrated experimental and computational approach for de novo protein structure determination in which short-distance cross-linking data are…”
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Correction: Identification of lysine methylation in the core GTPase domain by GoMADScan by Yoshino, Hirofumi, Yin, Guowei, Kawaguchi, Risa, Popov, Konstantin I, Temple, Brenda, Sasaki, Mika, Kofuji, Satoshi, Wolfe, Kara, Kofuji, Kaori, Okumura, Koichi, Randhawa, Jaskirat, Malhotra, Akshiv, Majd, Nazanin, Ikeda, Yoshiki, Shimada, Hiroko, Kahoud, Emily Rose, Haviv, Sasson, Iwase, Shigeki, Asara, John M, Campbell, Sharon L, Sasaki, Atsuo T

“…[This corrects the article DOI: 10.1371/journal.pone.0219436.]…”
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Capsid Deformations Reveal Complex Mechano-Chemistry by Popov, Konstantin I., Papoian, Garegin A.

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BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening by Brocidiacono, Michael, Francoeur, Paul, Aggarwal, Rishal, Popov, Konstantin I., Koes, David Ryan, Tropsha, Alexander

“…Deep learning methods that predict protein–ligand binding have recently been used for structure-based virtual screening. Many such models have been trained…”
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Determination of Critical Conditions for the Formation of Electrodeposited Copper Structures Suitable for Electrodes in Electrochemical Devices by Nikolic, Nebojsa D., Popov, Konstantin I., Pavlovic, Ljubica J., Pavlovic, Miomir G.

“…Electrodeposition of copper from acid sulfate solutions at overpotentials on theplateau of the limiting diffusion current density and at higher overpotentials…”
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HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra‐large chemical libraries by Popov, Konstantin I., Wellnitz, James, Maxfield, Travis, Tropsha, Alexander

“…Recent rapid expansion of make‐on‐demand, purchasable, chemical libraries comprising dozens of billions or even trillions of molecules has challenged the…”
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Tyrosinase-Catalyzed Peptide Macrocyclization for mRNA Display by Fleming, Matthew C., Bowler, Matthew M., Park, Rodney, Popov, Konstantin I., Bowers, Albert A.

“…mRNA display of macrocyclic peptides has proven itself to be a powerful technique to discover high-affinity ligands for a protein target. However, only a…”
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Conformational ensemble of native [alpha]-synuclein in solution as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations by Brodie, Nicholas I, Popov, Konstantin I, Petrotchenko, Evgeniy V, Dokholyan, Nikolay V, Borchers, Christoph H

“…Combining structural proteomics experimental data with computational methods is a powerful tool for protein structure prediction. Here, we apply a…”
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Insight into the Structure of the “Unstructured” Tau Protein by Popov, Konstantin I., Makepeace, Karl A.T., Petrotchenko, Evgeniy V., Dokholyan, Nikolay V., Borchers, Christoph H.

“…Combining structural proteomics experimental data with computational methods is a powerful tool for protein structure prediction. Here, we apply a recently…”
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High-speed atomic force microscopy reveals structural dynamics of α-synuclein monomers and dimers by Zhang, Yuliang, Hashemi, Mohtadin, Lv, Zhengjian, Williams, Benfeard, Popov, Konstantin I, Dokholyan, Nikolay V, Lyubchenko, Yuri L

“…α-Synuclein (α-syn) is the major component of the intraneuronal inclusions called Lewy bodies, which are the pathological hallmark of Parkinson's disease…”
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Accurate ligand–protein docking in CASP15 using the ClusPro LigTBM server by Kotelnikov, Sergei, Ashizawa, Ryota, Popov, Konstantin I., Khan, Omeir, Ignatov, Mikhail, Li, Stan Xiaogang, Hassan, Mosavverul, Coutsias, Evangelos A., Poda, Gennady, Padhorny, Dzmitry, Tropsha, Alexander, Vajda, Sandor, Kozakov, Dima

“…In the ligand prediction category of CASP15, the challenge was to predict the positions and conformations of small molecules binding to proteins that were…”
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STOPLIGHT: A Hit Scoring Calculator by Wellnitz, James, Martin, Holli-Joi, Anwar Hossain, Mohammad, Rath, Marielle, Fox, Colton, Popov, Konstantin I., Willson, Timothy M., Muratov, Eugene N., Tropsha, Alexander

“…We introduce STOPLIGHT, a web portal to assist medicinal chemists in prioritizing hits from screening campaigns and the selection of compounds for…”
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Mapping co‐regulatory interactions among ligand‐binding sites in ryanodine receptor 1 by Chirasani, Venkat R., Popov, Konstantin I., Meissner, Gerhard, Dokholyan, Nikolay V.

“…Ryanodine receptor 1 (RyR1) is an intracellular calcium ion (Ca2+) release channel required for skeletal muscle contraction. Although cryo‐electron microscopy…”
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Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles by Rath, Marielle, Wellnitz, James, Martin, Holli-Joi, Melo-Filho, Cleber, Hochuli, Joshua E., Silva, Guilherme Martins, Beasley, Jon-Michael, Travis, Maxfield, Sessions, Zoe L., Popov, Konstantin I., Zakharov, Alexey V., Cherkasov, Artem, Alves, Vinicius, Muratov, Eugene N., Tropsha, Alexander

“…Computational models that predict pharmacokinetic properties are critical to deprioritize drug candidates that emerge as hits in high-throughput screening…”
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Structure of prion β‐oligomers as determined by short‐distance crosslinking constraint‐guided discrete molecular dynamics simulations by Serpa, Jason J., Popov, Konstantin I., Petrotchenko, Evgeniy V., Dokholyan, Nikolay V., Borchers, Christoph H.

“…The conversion of the native monomeric cellular prion protein (PrPC) into an aggregated pathological β‐oligomeric form (PrPβ) and an infectious form (PrPSc) is…”
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Learning from history: do not flatten the curve of antiviral research by Bobrowski, Tesia, Melo-Filho, Cleber C., Korn, Daniel, Alves, Vinicius M., Popov, Konstantin I., Auerbach, Scott, Schmitt, Charles, Moorman, Nathaniel J., Muratov, Eugene N., Tropsha, Alexander

“…[Display omitted] •COVID-19 has caused the most rapid research response to a pandemic in recent history.•After epidemics end, less research is performed on the…”
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