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Protein structure prediction

A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations

Mahir Azmal, Md. Sahadot Hossen, [ ... ], Ajit Ghosh

In vitro synthesis and biochemical characterization of acyl-homoserine lactone synthase and its deletion mutant

Yechan Jeong, Sunwoo Moon, Jae-hwa Shin

GTExome: Modeling commonly expressed missense mutations in the human genome

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

Analysis of a new negevirus-like sequence from Bemisia tabaci unveils a potential new taxon linking nelorpi- and centiviruses

Diego F. Quito-Avila, Edison Reyes-Proaño, [ ... ], Francisco F. Flores

The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, [ ... ], Muhammad Aziz

Predicting hotspots for disease-causing single nucleotide variants using sequences-based coevolution, network analysis, and machine learning

Wenjun Zheng

AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein

Hao-Bo Guo, Baxter Huntington, [ ... ], Rajiv Berry

Multi-epitope vaccine design using in silico analysis of glycoprotein and nucleocapsid of NIPAH virus

Anoop Kumar, Gauri Misra, Sreelekshmy Mohandas, Pragya D. Yadav

Exploring the fragmentation efficiency of proteins analyzed by MALDI-TOF-TOF tandem mass spectrometry using computational and statistical analyses

Jihyun Park, Clifton K. Fagerquist

Structural bioinformatics studies of glutamate transporters and their AlphaFold2 predicted water-soluble QTY variants and uncovering the natural mutations of L->Q, I->T, F->Y and Q->L, T->I and Y->F

Alper Karagöl, Taner Karagöl, Eva Smorodina, Shuguang Zhang

Searching for new plastic-degrading enzymes from the plastisphere of alpine soils using a metagenomic mining approach

Beat Frey, Margherita Aiesi, [ ... ], Ivano Brunner

Structural bioinformatics studies of serotonin, dopamine and norepinephrine transporters and their AlphaFold2 predicted water-soluble QTY variants and uncovering the natural mutations of L->Q, I->T, F->Y and Q->L, T->I and Y->F

Taner Karagöl, Alper Karagöl, Shuguang Zhang

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

Jonah Einson, Mariia Minaeva, Faiza Rafi, Tuuli Lappalainen

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