Protein flexibility in the light of structural alphabets
Protein structures are valuable tools to understand protein function. Nonetheless, proteins
are often considered as rigid macromolecules while their structures exhibit specific flexibility …
are often considered as rigid macromolecules while their structures exhibit specific flexibility …
[HTML][HTML] Computational reconstruction of atomistic protein structures from coarse-grained models
Three-dimensional protein structures, whether determined experimentally or theoretically,
are often too low resolution. In this mini-review, we outline the computational methods for …
are often too low resolution. In this mini-review, we outline the computational methods for …
Detection of allosteric signal transmission by information-theoretic analysis of protein dynamics
Methods First, MD ensembles are mapped onto a canonical set of representative fragments,
ie a set of discrete 4-residue states [3]. By this map**, the contribution of rigid fragment …
ie a set of discrete 4-residue states [3]. By this map**, the contribution of rigid fragment …
Unlocking potential inhibitors for Bruton's tyrosine kinase through in-silico drug repurposing strategies
M Alrouji, LS Benjamin, FA Alhumaydhi… - Scientific Reports, 2023 - nature.com
Bruton's tyrosine kinase (BTK) is a non-receptor protein kinase that plays a crucial role in
various biological processes, including immune system function and cancer development …
various biological processes, including immune system function and cancer development …
Activation mechanism of Drosophila cryptochrome through an allosteric switch
Cryptochromes are signaling proteins activated by photoexcitation of the flavin adenine
dinucleotide (FAD) cofactor. Although extensive research has been performed, the …
dinucleotide (FAD) cofactor. Although extensive research has been performed, the …
Functional cross-talk between allosteric effects of activating and inhibiting ligands underlies PKM2 regulation
Several enzymes can simultaneously interact with multiple intracellular metabolites,
however, how the allosteric effects of distinct ligands are integrated to coordinately control …
however, how the allosteric effects of distinct ligands are integrated to coordinately control …
High–quality protein backbone reconstruction from alpha carbons using Gaussian mixture models
Coarse‐grained protein structure models offer increased efficiency in structural modeling,
but these must be coupled with fast and accurate methods to revert to a full‐atom structure …
but these must be coupled with fast and accurate methods to revert to a full‐atom structure …
Algorithms, applications, and challenges of protein structure alignment
As a fundamental problem in computational structure biology, protein structure alignment
has attracted the focus of the community for more than 20 years. While the pairwise structure …
has attracted the focus of the community for more than 20 years. While the pairwise structure …
Discovering crystals using shape matching and machine learning
As the rate at which data can be amassed through computational simulation or experimental
techniques accelerates, the pace of discovery becomes limited by the rate at which data can …
techniques accelerates, the pace of discovery becomes limited by the rate at which data can …
Behavioral data analysis of robot-assisted autism spectrum disorder (ASD) interventions based on lattice computing techniques
Recent years have witnessed the proliferation of social robots in various domains including
special education. However, specialized tools to assess their effect on human behavior, as …
special education. However, specialized tools to assess their effect on human behavior, as …