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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-forming AMP GL13K. Through atomistic simulations of single and multi-peptide systems under different ...

Article GUID: 38572930


Identification of Residues Potentially Involved in Optical Shifts in the Water-Soluble Chlorophyll a-Binding Protein through Molecular Dynamics Simulations

Author(s): Mai M; Zazubovich V; Mansbach RA;

Reversible light and thermally induced spectral shifts are universally observed in a wide variety of pigment-protein complexes at temperatures ranging from cryogenic to ambient. In this paper, we employed large-scale molecular dynamics (MD) simulations of a prototypical pigment-protein complex to better understand these shifts at a molecular scale. Althou ...

Article GUID: 38299975


Exploring the Role of Glycans in the Interaction of SARS-CoV-2 RBD and Human Receptor ACE2

Author(s): Nguyen K; Chakraborty S; Mansbach RA; Korber B; Gnanakaran S;

COVID-19 is a highly infectious respiratory disease caused by the novel coronavirus SARS-CoV-2. It has become a global pandemic and its frequent mutations may pose new challenges for vaccine design. During viral infection, the Spike RBD of SARS-CoV-2 binds the human host cell receptor ACE2, enabling the virus to enter the host cell. Both the Spike and ACE ...

Article GUID: 34067878


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 those of other intrinsically disordered proteins under varying physiological conditions can be crucial ...

Article GUID: 33581430


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