Rational drug design targeting intrinsically disordered proteins
Intrinsically disordered proteins (IDPs) are proteins that perform important biological
functions without well‐defined structures under physiological conditions. IDPs can form …
functions without well‐defined structures under physiological conditions. IDPs can form …
[HTML][HTML] Structure-based peptide design targeting intrinsically disordered proteins: Novel histone H4 and H2A peptidic inhibitors
K Wichapong, C Silvestre-Roig, Q Braster… - Computational and …, 2021 - Elsevier
A growing body of research has demonstrated that targeting intrinsically disordered proteins
(IDPs) and intrinsically disordered protein regions (IDPRs) is feasible and represents a new …
(IDPs) and intrinsically disordered protein regions (IDPRs) is feasible and represents a new …
High-throughput structure determination of an intrinsically disordered protein using cell-free protein crystallization
M Kojima, S Abe, T Furuta, K Hirata… - Proceedings of the …, 2024 - National Acad Sciences
Intrinsically disordered proteins (IDPs) play a crucial role in various biological phenomena,
dynamically changing their conformations in response to external environmental cues. To …
dynamically changing their conformations in response to external environmental cues. To …
More is simpler: Decomposition of ligand‐binding affinity for proteins being disordered
In statistical mechanics, it is well known that the huge number of degrees of freedom does
not complicate the problem as it seems, but actually greatly simplifies the analysis (eg, to …
not complicate the problem as it seems, but actually greatly simplifies the analysis (eg, to …
Reinforcement learning to boost molecular docking upon protein conformational ensemble
B Chong, Y Yang, ZL Wang, H Xing… - Physical Chemistry …, 2021 - pubs.rsc.org
Intrinsically disordered proteins (IDPs) are widely involved in human diseases and thus are
attractive therapeutic targets. In practice, however, it is computationally prohibitive to dock …
attractive therapeutic targets. In practice, however, it is computationally prohibitive to dock …
Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach
D Chaudhuri, J Datta, S Majumder, K Giri - Molecular Diversity, 2024 - Springer
Hepatitis C virus, a member of the Flaviviridae family and genus Hepacivirus, is an
enveloped, positively single stranded RNA virus. Its surface consists of a heterodimer of E1 …
enveloped, positively single stranded RNA virus. Its surface consists of a heterodimer of E1 …
Intrinsic disorder and allosteric regulation
This chapter focuses on the intrinsic disorder and allosteric regulation of proteins. It starts
with introduction of the fundamental ensemble-based model linking the intrinsic disorder …
with introduction of the fundamental ensemble-based model linking the intrinsic disorder …