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Protein structure databases

Biophysical and biochemical evidence for the role of acetate kinases (AckAs) in an acetogenic pathway in pathogenic spirochetes

Ranjit K. Deka, Shih-Chia Tso, Wei Z. Liu, Chad A. Brautigam

published 09 Jan 2025

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Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases

Abdullah R. Alanzi, Ashaimaa Y. Moussa, Mohammed S. Alsalhi, Tayyab Nawaz, Ijaz Ali

published 09 Dec 2024

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Computational investigation of naturally occurring anticancer agents in regulating Hedgehog pathway proteins

Renu Pai, Divijendranatha Reddy Sirigiri, Rajyalakshmi Malempati, Saisha Vinjamuri

published 03 Dec 2024

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Systematic analysis of the relationship between fold-dependent flexibility and artificial intelligence protein structure prediction

Neshatul Haque, Jessica B. Wagenknecht, Brian D. Ratnasinghe, Michael T. Zimmermann

published 26 Nov 2024

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Ononin delays the development of osteoarthritis by down-regulating MAPK and NF-κB pathways in rat models

Fang Xu, Zhaocong Li, Yueming Jiang, Ting Liao, Michael Aschner, Qingjun Wei

published 31 Oct 2024

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Assessing anti oxidant, antidiabetic potential and GCMS profiling of ethanolic root bark extract of Zanthoxylum rhetsa (Roxb.) DC: Supported by in vitro, in vivo and in silico molecular modeling

Apurba Kumar Barman, Sumaiya Mahadi, Md Arju Hossain, Rahima Begum, Rabindra Nath Acharyya, Marjana Alam, Md. Habibur Rahman, Nripendra Nath Biswas, A. S. M. Monjur Al Hossain

published 19 Aug 2024

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An in silico investigation on the binding site preference of PD-1 and PD-L1 for designing antibodies for targeted cancer therapy

Sarah Abdolmaleki, Mazdak Ganjalikhani hakemi, Mohamad Reza Ganjalikhany

published 25 Jul 2024

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Bioinformatics for Dentistry: A secondary database for the genetics of tooth development

Ava K. Chow, Rachel Low, Jerald Yuan, Karen K. Yee, Jaskaranjit Kaur Dhaliwal, Shanice Govia, Nazlee Sharmin

published 06 Jun 2024

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Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, Beatrice Torre, Yao Wei, Davide Bianchi, Uliano Guerrini, Tommaso Laurenzi, Simona Saporiti, Emma De Fabiani, Lorena Pochini, Cesare Indiveri, Ivano Eberini

published 03 Jun 2024

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GTExome: Modeling commonly expressed missense mutations in the human genome

Jill Hoffman, Henry Tan, Clara Sandoval-Cooper, Kaelyn de Villiers, Scott M. Reed

published 30 May 2024

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The impact of genetically controlled splicing on exon inclusion and protein structure

Jonah Einson, Mariia Minaeva, Faiza Rafi, Tuuli Lappalainen

published 13 Mar 2024

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Comprehensive characterization of coding and non-coding single nucleotide polymorphisms of the Myoneurin (MYNN) gene using molecular dynamics simulation and docking approaches

Sadia Islam Mou, Tamanna Sultana, Dipankor Chatterjee, Md. Omar Faruk, Md. Ismail Hosen

published 02 Jan 2024

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Antibiofilm and anti-quorum sensing activity of Psidium guajava L. leaf extract: In vitro and in silico approach

Mo Ahamad Khan, Ismail Celik, Haris M. Khan, Mohammad Shahid, Anwar Shahzad, Sachin Kumar, Bilal Ahmed

published 19 Dec 2023

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