Molecular dynamics for antimicrobial peptide discovery

N Palmer, JRMA Maasch, MDT Torres… - Infection and …, 2021 - Am Soc Microbiol
Although antimicrobial resistance is an increasingly significant public health concern, there
have only been two new classes of antibiotics approved for human use since the 1960s …

Targeting acidic diseased tissues by pH-triggered membrane-associated peptide folding

YK Reshetnyak, A Moshnikova, OA Andreev… - … in Bioengineering and …, 2020 - frontiersin.org
The advantages of targeted therapy have motivated many efforts to find distinguishing
features between the molecular cell surface landscapes of diseased and normal cells …

Understanding and modelling the interactions of peptides with membranes: from partitioning to self-assembly

CH Chen, MCR Melo, N Berglund, A Khan… - Current Opinion in …, 2020 - Elsevier
Atomic detail simulations are starting to reveal how flexible polypeptides interact with fluid
lipid bilayers. These insights are transforming our understanding of one of the fundamental …

The role of peptides in reversing chemoresistance of breast cancer: current facts and future prospects

Y Huang, H Peng, A Zeng, L Song - Frontiers in Pharmacology, 2023 - frontiersin.org
Breast cancer is the first malignant tumor in women, and its incidence is also increasing year
by year. Chemotherapy is one of the standard therapies for breast cancer, but the resistance …

Peptide Power: Mechanistic Insights into the Effect of Mitochondria-Targeted Tetrapeptides on Membrane Electrostatics from Molecular Simulations

JD Tamucci, NN Alder, ER May - Molecular pharmaceutics, 2023 - ACS Publications
Mitochondrial dysfunction is implicated in nine of the ten leading causes of death in the US,
yet there are no FDA-approved therapeutics to treat it. Synthetic mitochondria-targeted …

Integrated design of a membrane‐lytic peptide‐based intravenous nanotherapeutic suppresses triple‐negative breast cancer

CH Chen, YH Liu, A Eskandari, J Ghimire… - Advanced …, 2022 - Wiley Online Library
Membrane‐lytic peptides offer broad synthetic flexibilities and design potential to the arsenal
of anticancer therapeutics, which can be limited by cytotoxicity to noncancerous cells and …

Divalent cations and lipid composition modulate membrane insertion and cancer-targeting action of pHLIP

V Vasquez-Montes, J Gerhart, D Thévenin… - Journal of molecular …, 2019 - Elsevier
Abstract The pH-Low Insertion Peptide (pHLIP) has emerged as an important tool for
targeting cancer cells; it has been assumed that its targeting mechanism depends solely on …

Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method

TFD Silva, D Vila-Vicosa… - Journal of chemical …, 2022 - ACS Publications
The pH-low insertion peptides (pHLIP) are pH-dependent membrane inserting peptides,
whose function depends on the cell microenvironment acidity. Several peptide variants have …

pHLIP peptides target acidity in activated macrophages

H Visca, M DuPont, A Moshnikova, T Crawford… - Molecular imaging and …, 2022 - Springer
Purpose Acidity can be a useful alternative biomarker for the targeting of metabolically active
cells in certain diseased tissues, as in acute inflammation or aggressive tumors. We …

Ca2+ and Mg2+ influence the thermodynamics of peptide-membrane interactions

V Vasquez-Montes, AFX Goldberg, D Thévenin… - Journal of molecular …, 2022 - Elsevier
Accurate quantitative estimates of protein-membrane interactions are critical to studies of
membrane proteins. Here, we demonstrate that thermodynamic analyses based on current …