Akashnathan Aranganathan
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Explore the profile of Akashnathan Aranganathan including associated specialties, affiliations and a list of published articles.
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8
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61
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Recent Articles
1.
Aranganathan A, Gu X, Wang D, Vani B, Tiwary P
Curr Opin Struct Biol
. 2025 Feb;
91:103000.
PMID: 39923288
This review highlights recent advances in AI-driven methods for generating Boltzmann-weighted structural ensembles, which are crucial for understanding biomolecular dynamics and drug discovery. With the rise of deep learning models...
2.
Gu X, Aranganathan A, Tiwary P
Elife
. 2024 Sep;
13.
PMID: 39240197
Small-molecule drug design hinges on obtaining co-crystallized ligand-protein structures. Despite AlphaFold2's strides in protein native structure prediction, its focus on apo structures overlooks ligands and associated holo structures. Moreover, designing...
3.
Gu X, Aranganathan A, Tiwary P
ArXiv
. 2024 Apr;
PMID: 38659642
Small molecule drug design hinges on obtaining co-crystallized ligand-protein structures. Despite AlphaFold2's strides in protein native structure prediction, its focus on apo structures overlooks ligands and associated holo structures. Moreover,...
4.
Vani B, Aranganathan A, Tiwary P
J Chem Inf Model
. 2023 Nov;
64(7):2789-2797.
PMID: 37981824
Kinases compose one of the largest fractions of the human proteome, and their misfunction is implicated in many diseases, in particular, cancers. The ubiquitousness and structural similarities of kinases make...
5.
Vani B, Aranganathan A, Tiwary P
ArXiv
. 2023 Sep;
PMID: 37731662
Kinases compose one of the largest fractions of the human proteome, and their misfunction is implicated in many diseases, in particular cancers. The ubiquitousness and structural similarities of kinases makes...
6.
Vani B, Aranganathan A, Wang D, Tiwary P
J Chem Theory Comput
. 2023 May;
19(14):4351-4354.
PMID: 37171364
While AlphaFold2 is rapidly being adopted as a new standard in protein structure predictions, it is limited to single structures. This can be insufficient for the inherently dynamic world of...
7.
Naganathan A, Dani R, Gopi S, Aranganathan A, Narayan A
J Mol Biol
. 2021 Oct;
433(24):167325.
PMID: 34695380
Single domain proteins fold via diverse mechanisms emphasizing the intricate relationship between energetics and structure, which is a direct consequence of functional constraints and demands imposed at the level of...
8.
Gopi S, Aranganathan A, Naganathan A
Curr Res Struct Biol
. 2021 Jul;
2:239.
PMID: 34236346
[This corrects the article DOI: 10.1016/j.crstbi.2019.10.002.].
9.
Gopi S, Aranganathan A, Naganathan A
Curr Res Struct Biol
. 2021 Jul;
1:6-12.
PMID: 34235463
Statistical mechanical models that afford an intermediate resolution between macroscopic chemical models and all-atom simulations have been successful in capturing folding behaviors of many small single-domain proteins. However, the applicability...