Integrated computational approaches and tools for allosteric drug discovery
O Sheik Amamuddy, W Veldman, C Manyumwa… - International journal of …, 2020 - mdpi.com
Understanding molecular mechanisms underlying the complexity of allosteric regulation in
proteins has attracted considerable attention in drug discovery due to the benefits and …
proteins has attracted considerable attention in drug discovery due to the benefits and …
PPARγ and diabetes: beyond the genome and towards personalized medicine
Abstract Purpose of Review Full and partial synthetic agonists targeting the transcription
factor PPARγ are contained in FDA-approved insulin-sensitizing drugs and used for the …
factor PPARγ are contained in FDA-approved insulin-sensitizing drugs and used for the …
Eigenvector centrality for characterization of protein allosteric pathways
Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …
Protospacer adjacent motif-induced allostery activates CRISPR-Cas9
CRISPR-Cas9 is a genome editing technology with major impact in life sciences. In this
system, the endonuclease Cas9 generates double strand breaks in DNA upon RNA-guided …
system, the endonuclease Cas9 generates double strand breaks in DNA upon RNA-guided …
Striking plasticity of CRISPR-Cas9 and key role of non-target DNA, as revealed by molecular simulations
The CRISPR (clustered regularly interspaced short palindromic repeats)-Cas9 system
recently emerged as a transformative genome-editing technology that is innovating basic …
recently emerged as a transformative genome-editing technology that is innovating basic …
Key role of the REC lobe during CRISPR–Cas9 activation by 'sensing','regulating', and 'locking'the catalytic HNH domain
Understanding the conformational dynamics of CRISPR (clustered regularly interspaced
short palindromic repeat)–Cas9 is of the utmost importance for improving its genome editing …
short palindromic repeat)–Cas9 is of the utmost importance for improving its genome editing …
Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase
Allosteric drugs have the potential to revolutionize biomedicine due to their enhanced
selectivity and protection against overdosage. However, we need to better understand …
selectivity and protection against overdosage. However, we need to better understand …
Allosteric regulation at the crossroads of new technologies: multiscale modeling, networks, and machine learning
GM Verkhivker, S Agajanian, G Hu… - Frontiers in molecular …, 2020 - frontiersin.org
Allosteric regulation is a common mechanism employed by complex biomolecular systems
for regulation of activity and adaptability in the cellular environment, serving as an effective …
for regulation of activity and adaptability in the cellular environment, serving as an effective …
Integration of network models and evolutionary analysis into high-throughput modeling of protein dynamics and allosteric regulation: theory, tools and applications
Proteins are dynamical entities that undergo a plethora of conformational changes,
accomplishing their biological functions. Molecular dynamics simulation and normal mode …
accomplishing their biological functions. Molecular dynamics simulation and normal mode …
Decrypting the information exchange pathways across the spliceosome machinery
Intron splicing of a nascent mRNA transcript by spliceosome (SPL) is a hallmark of gene
regulation in eukaryotes. SPL is a majestic molecular machine composed of an entangled …
regulation in eukaryotes. SPL is a majestic molecular machine composed of an entangled …