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In Silico Study of the Early Stages of Aggregation of β-Sheet Forming Antimicrobial Peptide GL13K

Author(s): Hamidabad MN; Watson NA; Wright LN; Mansbach RA;

Antimicrobial peptides (AMPs) are of growing interest as potential candidates that may offer more resilience against antimicrobial resistance than traditional antibiotic agents. In this article, we perform the first in silico study of the synthetic ß sheet- ...

Article GUID: 38572930


Interrogation of Bacillus anthracis SrtA active site loop forming open/close lid conformations through extensive MD simulations for understanding binding selectivity of SrtA inhibitors

Author(s): Selvaraj C; Selvaraj G; Mohamed Ismail R; Vijayakumar R; Baazeem A; Wei DQ; Singh SK;

Bacillus anthracis is a gram positive, deadly spore forming bacteria causing anthrax and these bacteria having the complex mechanism in the cell wall envelope, which can adopt the changes in environmental conditions. In this, the membrane bound cell wall pr ...

Article GUID: 34220215


Effects of pH on an IDP conformational ensemble explored by molecular dynamics simulation.

Author(s): Lindsay RJ, Mansbach RA, Gnanakaran S, Shen T

The conformational ensemble of intrinsically disordered proteins, such as a-synuclein, are responsible for their function and malfunction. Misfolding of a-synuclein can lead to neurodegenerative diseases, and the ability to study their conformations and tho ...

Article GUID: 33581430


Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis.

Author(s): Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

J Biomol Struct Dyn. 2016 Oct;34(10):2184-98 Authors: Bastos Lda C, de Souza FR, Guimarães AP, Sirouspour M, Cuya Guizado TR, Forgione P, Ramalho TC, França TC

Article GUID: 26494420


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