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Crystal structure

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

published 24 Jul 2020

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PLD2–PI(4,5)P2 interactions in fluid phase membranes: Structural modeling and molecular dynamics simulations

Kyungreem Han, Richard W. Pastor, Cristina Fenollar–Ferrer

published 20 Jul 2020

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Characterization of two family AA9 LPMOs from Aspergillus tamarii with distinct activities on xyloglucan reveals structural differences linked to cleavage specificity

Antonielle V. Monclaro, Dejan M. Petrović, Gabriel S. C. Alves, Marcos M. C. Costa, Glaucia E. O. Midorikawa, Robert N. G. Miller, Edivaldo X. F. Filho, Vincent G. H. Eijsink, Anikó Várnai

published 08 Jul 2020

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Computational and structure-guided design of phosphoinositide substrate specificity into the tyrosine specific LMW-PTP enzyme

Eyong Egbe, Colin W. Levy, Lydia Tabernero

published 25 Jun 2020

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Crystal structure of β-L-arabinobiosidase belonging to glycoside hydrolase family 121

Keita Saito, Alexander Holm Viborg, Shiho Sakamoto, Takatoshi Arakawa, Chihaya Yamada, Kiyotaka Fujita, Shinya Fushinobu

published 01 Jun 2020

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The crystal structures of Thermus thermophilus CMP kinase complexed with a phosphoryl group acceptor and donor

Ryosuke Mega, Noriko Nakagawa, Seiki Kuramitsu, Ryoji Masui

published 29 May 2020

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Predicting the viability of beta-lactamase: How folding and binding free energies correlate with beta-lactamase fitness

Jordan Yang, Nandita Naik, Jagdish Suresh Patel, Christopher S. Wylie, Wenze Gu, Jessie Huang, F. Marty Ytreberg, Mandar T. Naik, Daniel M. Weinreich, Brenda M. Rubenstein

published 29 May 2020

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NMR resonance assignment and structure prediction of the C-terminal domain of the microtubule end-binding protein 3

Hazem Abdelkarim, Ben Hitchinson, Xinyan Qu, Avik Banerjee, Yulia A. Komarova, Vadim Gaponenko

published 18 May 2020

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A Photonic crystal fiber with large effective refractive index separation and low dispersion

Zhihao Geng, Ning Wang, Keyao Li, Hui Kang, Xun Xu, Xing Liu, Weicheng Wang, Hongzhi Jia

published 14 May 2020

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Crystal structure of Thermus thermophilus methylenetetrahydrofolate dehydrogenase and determinants of thermostability

Fernando Maiello, Gloria Gallo, Camila Coelho, Fernanda Sucharski, Leon Hardy, Martin Würtele

published 13 May 2020

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Diversity in kinetics correlated with structure in nano body-stabilized LacY

Hemant Kumar, Janet Finer-Moore, Irina Smirnova, Vladimir Kasho, Els Pardon, Jan Steyaert, H. Ronald Kaback, Robert M. Stroud

published 07 May 2020

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Modeling and mitigation of high-concentration antibody viscosity through structure-based computer-aided protein design

James R. Apgar, Amy S. P. Tam, Rhady Sorm, Sybille Moesta, Amy C. King, Han Yang, Kerry Kelleher, Denise Murphy, Aaron M. D’Antona, Guoying Yan, Xiaotian Zhong, Linette Rodriguez, Weijun Ma, Darren E. Ferguson, Gregory J. Carven, Eric M. Bennett, Laura Lin

published 07 May 2020

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High-yield production of recombinant platelet factor 4 by harnessing and honing the gram-negative bacterial secretory apparatus

Saeed Ataei, Mohammad Naser Taheri, Gholamhossein Tamaddon, Abbas Behzad-Behbahani, Fatemeh Taheri, Amir Rahimi, Farahnaz Zare, Niloofar Amirian

published 07 May 2020

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