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Protein structure databases

Conserved domains and structural motifs that differentiate closely related Rex1 and Rex3 DEDDh exoribonucleases are required for their function in yeast

Peter W. Daniels, Sophie Kelly, Iwan J. Tebbs, Phil Mitchell

published 02 Jun 2025

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Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, Jayant Joshi, Shreya Sharma, Amit Kumar, Karuna Irungbam, Manish Mahawar, Mohini Saini

published 02 May 2025

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Chameleon sequences—Structural effects

Mateusz Slupina, Katarzyna Stapor, Leszek Konieczny, Krzysztof Gądek, Piotr Nowakowski, Irena Roterman

published 22 Apr 2025

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Edge-enhanced interaction graph network for protein-ligand binding affinity prediction

Dinghai Yang, Linai Kuang, An Hu

published 08 Apr 2025

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Navigating the unstructured by evaluating alphafold’s efficacy in predicting missing residues and structural disorder in proteins

Sen Zheng

published 25 Mar 2025

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The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

Maneenuch Pengsawang, Borvornwat Toviwek, Winyoo Sangthong, Apaporn Boonmee, Phoom Chairatana, Prapasiri Pongprayoon

published 04 Mar 2025

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Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, Xiaolong Zhang, Shuting Jin, Xin Xu

published 21 Feb 2025

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Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Muhammad Afzal, Mai Abdel Haleem A. Abusalah, Neelum Shehzadi, Muhammad Absar, Naveed Ahmed, Sarmir Khan, Yalnaz Naseem, Noshaba Mehmood, Kirnpal Kaur Banga Singh

published 23 Jan 2025

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Ongoing measles outbreak in Romania: Clinical investigation and molecular epidemiology performed on whole genome sequences

Robert Hohan, Marius Surleac, Victor Daniel Miron, Andreea Tudor, Ana-Maria Tudor, Oana Săndulescu, Ovidiu Vlaicu, Victoria Aramă, Daniela Pițigoi, Adriana Hristea, Anca Cristina Drăgănescu, Dimitrios Paraskevis, Leontina Bănică, Dan Oțelea, Simona Paraschiv

published 15 Jan 2025

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Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, Fanzhi Liu, Hehe He, Shuquan Han, Lina Luo

published 14 Jan 2025

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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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