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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

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, [ ... ], Ijaz Ali

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

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

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

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

Fang Xu, Zhaocong Li, [ ... ], Qingjun Wei

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, [ ... ], A. S. M. Monjur Al Hossain

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

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

Ava K. Chow, Rachel Low, [ ... ], Nazlee Sharmin

Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, [ ... ], Ivano Eberini

GTExome: Modeling commonly expressed missense mutations in the human genome

Jill Hoffman, Henry Tan, [ ... ], Scott M. Reed

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

Jonah Einson, Mariia Minaeva, Faiza Rafi, Tuuli Lappalainen

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, [ ... ], Md. Ismail Hosen

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

Mo Ahamad Khan, Ismail Celik, [ ... ], Bilal Ahmed

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