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1.
Force Field Parameters for Fe2+4S2-4 Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies.
Molecules
; 26(10)2021 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-34069161
2.
Characterisation of plasmodial transketolases and identification of potential inhibitors: an in silico study.
Malar J
; 19(1): 442, 2020 Nov 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-33256744
3.
Comparing sequence and structure of falcipains and human homologs at prodomain and catalytic active site for malarial peptide based inhibitor design.
Malar J
; 18(1): 159, 2019 May 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-31053072
4.
Allostery and Missense Mutations as Intermittently Linked Promising Aspects of Modern Computational Drug Discovery.
J Mol Biol
; 434(17): 167610, 2022 09 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35490897
5.
Deciphering Isoniazid Drug Resistance Mechanisms on Dimeric Mycobacterium tuberculosis KatG via Post-molecular Dynamics Analyses Including Combined Dynamic Residue Network Metrics.
ACS Omega
; 7(15): 13313-13332, 2022 Apr 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-35474779
6.
Allosteric pockets and dynamic residue network hubs of falcipain 2 in mutations including those linked to artemisinin resistance.
Comput Struct Biotechnol J
; 19: 5647-5666, 2021.
Artículo
en Inglés
| MEDLINE | ID: mdl-34745456
7.
Determining the unbinding events and conserved motions associated with the pyrazinamide release due to resistance mutations of Mycobacterium tuberculosis pyrazinamidase.
Comput Struct Biotechnol J
; 18: 1103-1120, 2020.
Artículo
en Inglés
| MEDLINE | ID: mdl-32489525
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