Roshan Shrestha

Martini 3 Coarse-Grained Models for Carbon Nanomaterials The Martini model is a coarse-grained force field allowing simulations of biomolecular systems as well as a range of materials including different types of nanomaterials of technological interest. Recently, a new version of the force field (version 3) has been released that includes new parameters for lipids, proteins, carbohydrates, and a number of small molecules, but not yet carbon nanomaterials. Here, we present new Martini models for three major types of carbon nanomaterials: fullerene, carbon nanotubes, and graphene. The new models were parametrized within the Martini 3 framework, and reproduce semiquantitatively a range of properties for each material. In particular, the model of fullerene yields excellent solid-state properties and good properties in solution, including correct trends in partitioning between different solvents and realistic translocation across lipid membranes. The models of carbon nanotubes reproduce the atomistic behavior of nanotube porins spanning lipid bilayers. The model of graphene reproduces structural and elastic properties, as well as trends in experimental adsorption enthalpies of organic molecules. All new models can be used in large-scale simulations to study the interaction with the wide variety of molecules already available in the Martini 3 force field, including biomolecular and synthetic systems.

Martini 3 Coarse-Grained Models for Carbon Nanomaterials | Journal of Chemical Theory and Computation pubs.acs.org/doi/full/10....

04.09.2025 10:07 — 👍 15    🔁 4    💬 0    📌 0

“This is a faster way of getting the wrong answer”

Famous experimentalist describing an enhanced sampling method

05.07.2025 16:45 — 👍 29    🔁 1    💬 2    📌 0

Two molecular orbital energy-level diagrams showing two occupied orbitals and one unoccupied orbital. The title says "You lower my LUMO", which stands for Lowest Unoccupied Molecular Orbital. The diagram on the left shows the LUMO at lower energy, which means it is more accessible to a chemical reaction. The difference in energy is shown with a heart symbol. The diagrams are labeled "me" and "me in the presence of you", because my love for you has made me our chemistry more likely.

Please enjoy this extremely niche Valentine's Day card I made for those who enjoy frontier orbitals and love. #chemsky

14.02.2025 16:15 — 👍 45    🔁 9    💬 1    📌 0

How I've been generating nice equations in google slides:

11.01.2025 19:33 — 👍 12    🔁 5    💬 1    📌 0

📢 New preprint alert!
We have just released a preprint on new Martini 3 coarse-grained models for carbon nanomaterials. Here, we’ve developed updated models for fullerene, carbon nanotubes, and graphene compatible with the latest Martini 3 force field.

06.12.2024 19:59 — 👍 12    🔁 3    💬 1    📌 0