Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Molecular dynamics simulations have become a popular and powerful technique to study
lipids and membrane proteins. We present some general questions and issues that should …

Machine learning models for the potential energy of multi-atomic systems, such as the deep
potential (DP) model, make molecular simulations with the accuracy of quantum mechanical …

An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The
parametrization has been largely based on high-level ab initio calculations in order to keep …

Biological membranes are versatile in composition and host intriguing molecular processes.
In order to be able to study these systems, an accurate model Hamiltonian or force field (FF) …

The recent pandemic caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-
CoV-2) calls the whole world into a medical emergency. For tackling Coronavirus Disease …

United-atom force fields for molecular dynamics (MD) simulations provide a higher
computational efficiency, especially in lipid membrane simulations, with little sacrifice in …

The lipids of the topmost layer of the skin, the stratum corneum, represent the primary barrier
to molecules penetrating the skin. One approach to overcoming this barrier for the purpose …

Although pressure-area isotherms are commonly measured for lipid monolayers, it is not
always appreciated how much they can vary depending on experimental factors. Here, we …

We present atomistic molecular dynamics results for fully hydrated bilayers composed of
ceramide NS-24: 0, free fatty acid 24: 0 and cholesterol, to address the effect of the different …