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Molecular structure

Tau fibril with membrane lipids: Insight from computational modeling and simulations

Prechiel A. Barredo, Marvin Jose F. Fernandez, Christopher E. Ambe, Mannix P. Balanay

published 15 Oct 2021

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Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Dian Alwani Zainuri, Mundzir Abdullah, Muhamad Fikri Zaini, Hazri Bakhtiar, Suhana Arshad, Ibrahim Abdul Razak

published 28 Sep 2021

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The influences of electric field intensity and driving force on the slip behaviour of water flow in a nanochannel

Qiwei Liu, Dezheng Wang, Miao Yu, Biao Cong, Xiaopeng Yu

published 22 Sep 2021

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Dabrafenib, idelalisib and nintedanib act as significant allosteric modulator for dengue NS3 protease

R. V. Sriram Uday, Rajdip Misra, Annaram Harika, Sandip Dolui, Achintya Saha, Uttam Pal, V. Ravichandiran, Nakul C. Maiti

published 10 Sep 2021

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A community-powered search of machine learning strategy space to find NMR property prediction models

Lars A. Bratholm, Will Gerrard, Brandon Anderson, Shaojie Bai, Sunghwan Choi, Lam Dang, Pavel Hanchar, Addison Howard, Sanghoon Kim, Zico Kolter, Risi Kondor, Mordechai Kornbluth, Youhan Lee, Youngsoo Lee, Jonathan P. Mailoa, Thanh Tu Nguyen, Milos Popovic, Goran Rakocevic, Walter Reade, Wonho Song, Luka Stojanovic, Erik H. Thiede, Nebojsa Tijanic, Andres Torrubia, Devin Willmott, Craig P. Butts, David R. Glowacki

published 20 Jul 2021

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Anchoring the T6SS to the cell wall: Crystal structure of the peptidoglycan binding domain of the TagL accessory protein

Van Son Nguyen, Silvia Spinelli, Éric Cascales, Alain Roussel, Christian Cambillau, Philippe Leone

published 02 Jul 2021

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Chiral deaza-coelenterazine analogs for probing a substrate-binding site in the Ca²⁺-binding photoprotein aequorin

Satoshi Inouye, Yuto Sumida, Yuri Tomabechi, Jumpei Taguchi, Mikako Shirouzu, Takamitsu Hosoya

published 11 Jun 2021

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Study on ageing characteristics and evaluation methods of RTV silicone rubber in high humidity area

Hao Yang, Ran Wen, Heng Zhao, Men Guo, Lu Zhang, Yu Chen

published 04 Jun 2021

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Smell compounds classification using UMAP to increase knowledge of odors and molecular structures linkages

Marylène Rugard, Thomas Jaylet, Olivier Taboureau, Anne Tromelin, Karine Audouze

published 28 May 2021

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Molecular dynamics analysis of N-acetyl-D-glucosamine against specific SARS-CoV-2’s pathogenicity factors

Ömür Baysal, Naeem Abdul Ghafoor, Ragıp Soner Silme, Alexander N. Ignatov, Volha Kniazeva

published 27 May 2021

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Identifying the chloroperoxyl radical in acidified sodium chlorite solution

Hiroyuki Kawata, Masahiro Kohno, Kohei Nukina, Isanori Horiuchi, Hisataka Goda, Tomomi Kuwahara, Kosei Yoshimori, Akimitsu Miyaji, Toshiaki Kamachi, Toshikazu Yoshikawa

published 26 May 2021

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Heterogeneous multimeric structure of isocitrate lyase in complex with succinate and itaconate provides novel insights into its inhibitory mechanism

Sunghark Kwon, Hye Lin Chun, Hyun Ji Ha, So Yeon Lee, Hyun Ho Park

published 05 May 2021

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Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities

Jeongtae Son, Dongsup Kim

published 08 Apr 2021

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