Liposomes are a unique platform for drug delivery, and a number of liposomal formulations
have already been commercialized. Doxil is a representative example, which uses …

We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …

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 …

Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their
applications are often limited by the lack of suitable training data in programmatically …

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Mounting evidence suggests that the neuronal cell membrane is the main site of oligomer-
mediated neuronal toxicity of amyloid-β peptides in Alzheimer's disease. To gain a detailed …

Cholesterol is a central building block in biomembranes, where it induces orientational
order, slows diffusion, renders the membrane stiffer, and drives domain formation. Molecular …

The molecular mechanics force field Slipids developed in a series of works by Jämbeck
and Lyubartsev (J. Phys. Chem. B 2012, 116, 3164–3179; J. Chem. Theory Comput. 2012 …

It is crucial for molecular dynamics simulations of biomembranes that the force field
parameters give a realistic model of the membrane behavior. In this study, we examined the …

The development of the CHARMM lipid force field (FF) can be traced back to the early 1990s
with its current version denoted CHARMM36 (C36). The parametrization of C36 utilized high …