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Molecular dynamics

Phosphorylation-dependent activity-based conformational changes in P21-activated kinase family members and screening of novel ATP competitive inhibitors

Mehreen Gul, Muhammad Fakhar, Najumuddin, Sajid Rashid

published 18 Nov 2019

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Structural characterization of the saxitoxin-targeting APTSTX1 aptamer using optical tweezers and molecular dynamics simulations

Nathalie Casanova-Morales, Nataniel L. Figueroa, Karol Alfaro, Felipe Montenegro, Nelson P. Barrera, J. R. Maze, Christian A. M. Wilson, Pablo Conejeros

published 07 Nov 2019

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In silico assessment of human Calprotectin subunits (S100A8/A9) in presence of sodium and calcium ions using Molecular Dynamics simulation approach

Nematollah Gheibi, Mohammad Ghorbani, Hanifeh Shariatifar, Alireza Farasat

published 17 Oct 2019

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Insights into the behavior of six rationally designed peptides based on Escherichia coli’s OmpA at the water-dodecane interface

Miguel Fernández-Niño, Lina Rojas, Javier Cifuentes, Rodrigo Torres, Andrea Ordoñez, Juan C. Cruz, Edgar Francisco Vargas, Diego Pradilla, Oscar Álvarez Solano, Andrés González Barrios

published 10 Oct 2019

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Mitochondrial single-stranded DNA binding protein novel de novo SSBP1 mutation in a child with single large-scale mtDNA deletion (SLSMD) clinically manifesting as Pearson, Kearns-Sayre, and Leigh syndromes

Margaret A. Gustafson, Elizabeth M. McCormick, Lalith Perera, Matthew J. Longley, Renkui Bai, Jianping Kong, Matthew Dulik, Lishuang Shen, Amy C. Goldstein, Shana E. McCormack, Benjamin L. Laskin, Bart P. Leroy, Xilma R. Ortiz-Gonzalez, Meredith G. Ellington, William C. Copeland, Marni J. Falk

published 03 Sep 2019

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Comparative in silico study of congocidine congeners as potential inhibitors of African swine fever virus

Dickson Kinyanyi, Peris Amwayi, Mark Wamalwa, George Obiero

published 28 Aug 2019

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Nanosecond pulsed electric signals can affect electrostatic environment of proteins below the threshold of conformational effects: The case study of SOD1 with a molecular simulation study

Elena della Valle, Paolo Marracino, Olga Pakhomova, Micaela Liberti, Francesca Apollonio

published 27 Aug 2019

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In silico study of colchicine resistance molecular mechanisms caused by tubulin structural polymorphism

Harutyun Sahakyan, Narek Abelyan, Vahram Arakelov, Grigor Arakelov, Karen Nazaryan

published 23 Aug 2019

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Specific inter-domain interactions stabilize a compact HIV-1 Gag conformation

Chen Lin, Paola Mendoza-Espinosa, Ioulia Rouzina, Orlando Guzmán, José Antonio Moreno-Razo, Joseph S. Francisco, Robijn Bruinsma

published 22 Aug 2019

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Identification of lysine methylation in the core GTPase domain by GoMADScan

Hirofumi Yoshino, Guowei Yin, Risa Kawaguchi, Konstantin I. Popov, Brenda Temple, Mika Sasaki, Satoshi Kofuji, Kara Wolfe, Kaori Kofuji, Koichi Okumura, Jaskirat Randhawa, Akshiv Malhotra, Nazanin Majd, Yoshiki Ikeda, Hiroko Shimada, Emily Rose Kahoud, Sasson Haviv, Shigeki Iwase, John M. Asara, Sharon L. Campbell, Atsuo T. Sasaki

published 07 Aug 2019

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Cannabidiol binding and negative allosteric modulation at the cannabinoid type 1 receptor in the presence of delta-9-tetrahydrocannabinol: An In Silico study

Hery Chung, Angélica Fierro, C. David Pessoa-Mahana

published 23 Jul 2019

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A structural model of the human serotonin transporter in an outward-occluded state

Eva Hellsberg, Gerhard F. Ecker, Anna Stary-Weinzinger, Lucy R. Forrest

published 28 Jun 2019

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In silico analysis of PFN1 related to amyotrophic lateral sclerosis

Gabriel Rodrigues Coutinho Pereira, Giovanni Henrique Almeida Silva Tellini, Joelma Freire De Mesquita

published 19 Jun 2019

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