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Molecular dynamics

Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations

Akanksha Singh, Ramesh Kumar Yadav, Ali Shati, Nitin Kumar Kamboj, Hesham Hasssan, Shiv Bharadwaj, Rashmi Rana, Umesh Yadava

published 08 Feb 2023

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Integrated network pharmacology and molecular modeling approach for the discovery of novel potential MAPK3 inhibitors from whole green jackfruit flour targeting obesity-linked diabetes mellitus

Tejaswini Maradesha, Reshma Mary Martiz, Shashank M. Patil, Ashwini Prasad, Abdullatif Taha Babakr, Ekaterina Silina, Victor Stupin, Raghu Ram Achar, Ramith Ramu

published 30 Jan 2023

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SHP-1 tyrosine phosphatase binding to c-Src kinase phosphor-dependent conformations: A comparative structural framework

Mehreen Gul, Ahmad Navid, Muhammad Fakhar, Sajid Rashid

published 13 Jan 2023

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Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations

Richard J. Mandle

published 30 Dec 2022

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A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model

Davide Tavella, David R. Ouellette, Raffaella Garofalo, Kai Zhu, Jianwen Xu, Eliud O. Oloo, Christopher Negron, Peter M. Ihnat

published 29 Dec 2022

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Carotenoids as potential inhibitors of TNFα in COVID-19 treatment

Farzaneh Taghipour, Nasrin Motamed, Mohammad Ali Amoozegar, Maryam Shahhoseini, Soodeh Mahdian

published 27 Dec 2022

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In silico structure-based designers of therapeutic targets for diabetes mellitus or obesity: A protocol for systematic review

Ana Francisca Teixeira Gomes, Wendjilla Fortunato de Medeiros, Gerciane Silva de Oliveira, Isaiane Medeiros, Juliana Kelly da Silva Maia, Ingrid Wilza Leal Bezerra, Grasiela Piuvezam, Ana Heloneida de Araújo Morais

published 12 Dec 2022

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Molecular modelling of the HCMV IL-10 protein isoforms and analysis of their interaction with the human IL-10 receptor

Simone Queiroz Pantaleão, Lívia de Moraes Bomediano Camillo, Tainan Cerqueira Neves, Isabela de Godoy Menezes, Lucas Matheus Stangherlin, Helena Beatriz de Carvalho Ruthner Batista, Emma Poole, Michael Nevels, Eric Alisson Philot, Ana Ligia Scott, Maria Cristina Carlan da Silva

published 28 Nov 2022

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Repositioning of anti-dengue compounds against SARS-CoV-2 as viral polyprotein processing inhibitor

Leena H. Bajrai, Arwa A. Faizo, Areej A. Alkhaldy, Vivek Dhar Dwivedi, Esam I. Azhar

published 16 Nov 2022

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Identification of a novel CDK9 inhibitor targeting the intramolecular hidden cavity of CDK9 induced by Tat binding

Kaori Asamitsu, Takatsugu Hirokawa, Takashi Okamoto

published 15 Nov 2022

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Development of a method for calculating effective displacement damage doses in semiconductors and applications to space field

Yosuke Iwamoto, Tatsuhiko Sato

published 03 Nov 2022

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Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands

Guillermo Goode-Romero, Laura Dominguez

published 17 Oct 2022

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Molecular insight into Aspergillus oryzae β-mannanase interacting with mannotriose revealed by molecular dynamic simulation study

Uttam Kumar Jana, Gagandeep Singh, Hemant Soni, Brett Pletschke, Naveen Kango

published 16 Sep 2022

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