Two decades of Martini: Better beads, broader scope
The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …
been around for nearly two decades. Originally developed for lipid‐based systems by the …
Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
[HTML][HTML] Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges
I Salahshoori, M Golriz, MAL Nobre, S Mahdavi… - Journal of Molecular …, 2024 - Elsevier
Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …
targeted and effective administration. However, the intricate interplay between drug …
Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations
SP Kadaoluwa Pathirannahalage… - Journal of Chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
Antimicrobial metal nanomaterials: from passive to stimuli‐activated applications
The development of antimicrobial drug resistance among pathogenic bacteria and fungi is
one of the most significant health issues of the 21st century. Recently, advances in …
one of the most significant health issues of the 21st century. Recently, advances in …
Emerging diversity in lipid–protein interactions
Membrane lipids interact with proteins in a variety of ways, ranging from providing a stable
membrane environment for proteins to being embedded in to detailed roles in complicated …
membrane environment for proteins to being embedded in to detailed roles in complicated …
Safety and feasibility of anti-CD19 CAR T cells with fully human binding domains in patients with B-cell lymphoma
JN Brudno, N Lam, D Vanasse, Y Shen, JJ Rose… - Nature medicine, 2020 - nature.com
Anti-CD19 chimeric antigen receptor (CAR)-expressing T cells are an effective treatment for
B-cell lymphoma, but often cause neurologic toxicity. We treated 20 patients with B-cell …
B-cell lymphoma, but often cause neurologic toxicity. We treated 20 patients with B-cell …
Molecular dynamics simulation of an entire cell
The ultimate microscope, directed at a cell, would reveal the dynamics of all the cell's
components with atomic resolution. In contrast to their real-world counterparts …
components with atomic resolution. In contrast to their real-world counterparts …
Hydrodynamic tearing of bacteria on nanotips for sustainable water disinfection
Water disinfection is conventionally achieved by oxidation or irradiation, which is often
associated with a high carbon footprint and the formation of toxic byproducts. Here, we …
associated with a high carbon footprint and the formation of toxic byproducts. Here, we …