Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Sonodynamic therapy: concept, mechanism and application to cancer treatment

AP McHale, JF Callan, N Nomikou, C Fowley… - Therapeutic …, 2016 - Springer
Sonodynamic therapy (SDT) represents an emerging approach that offers the possibility of
non-invasively eradicating solid tumors in a site-directed manner. It involves the …

Mechanistic understanding from molecular dynamics simulation in pharmaceutical research 1: drug delivery

A Bunker, T Róg - Frontiers in Molecular Biosciences, 2020 - frontiersin.org
In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

Ultrasound-based triggered drug delivery to tumors

A Jain, A Tiwari, A Verma, SK Jain - Drug delivery and translational …, 2018 - Springer
Over the past few decades, applications of ultrasound (US) in drug delivery have been
documented widely for local and site-specific release of bioactives in a controlled manner …

Refined OPLS all-atom force field for saturated phosphatidylcholine bilayers at full hydration

A Maciejewski, M Pasenkiewicz-Gierula… - The Journal of …, 2014 - ACS Publications
We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of
the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose …

Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design

T Róg, M Girych, A Bunker - Pharmaceuticals, 2021 - mdpi.com
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

[HTML][HTML] Behavior of the DPH fluorescence probe in membranes perturbed by drugs

C Poojari, N Wilkosz, RB Lira, R Dimova… - Chemistry and physics …, 2019 - Elsevier
Diphenyl-1, 3, 5-hexatriene (DPH) is one of the most commonly used fluorescent probes to
study dynamical and structural properties of lipid bilayers and cellular membranes via …

Recent advances in drug discovery of phototherapeutic non-porphyrinic anticancer agents

M Dichiara, O Prezzavento, A Marrazzo, V Pittala… - European Journal of …, 2017 - Elsevier
In the search of novel strategies for the treatment of cancer, photodynamic therapy (PDT)
has emerged as an effective, safe for repeated use, and non-invasive method. This …

Cis and trans unsaturated phosphatidylcholine bilayers: A molecular dynamics simulation study

W Kulig, M Pasenkiewicz-Gierula, T Róg - Chemistry and physics of lipids, 2016 - Elsevier
Trans unsaturated lipids are uncommon in nature. In the human diet, they occur as natural
products of ruminal bacteria or from industrial food processing like hydrogenation of …

Exploring the mechanism of photosensitizer conjugation on membrane perturbation of antimicrobial peptide: A multiscale molecular simulation study

Y Liu, M Song, J Wu, S Xie, Y Zhou, L Liu… - International Journal of …, 2023 - Elsevier
Antimicrobial peptides (AMPs) exert their biological functions by perturbation with cellular
membrane. Conjugation of AMPs with photosensitizer (PS) is a promising strategy for …