Researchers have successfully revealed the dynamic interaction between molecular shuttles using molecular-dynamic simulations

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July 5, 2022

Researchers Successfully Reveal the Dynamic Interaction of Molecular Shuttles Using Molecular-Dynamic Simulations.

Many of the basic natural processes are handled by molecular machines. These processes, which are integrated in the cellular environment, are crucial for both the intracellular and intercellular transport of molecules as well as the contraction of muscles in both humans and animals.

Researchers have successfully revealed the dynamic interaction between molecular shuttles using molecular-dynamic simulations.
Embedding the “molecular vessel” in the organometallic framework: schematic representation of the molecular vessel (yellow circle), together with its molecular structure (brown circle) and its embedding in the periodic table (violet circle). Image credit: © Kolodzeiski / Amirjalayer.

A clearly defined orientation and arrangement of the molecular machines is necessary for the whole organism to function properly. For example, a dynamic interaction between innumerable proteins is possible through the precise embedding of motor proteins, which constitute a class of biomolecular machines. Movement at the molecular level is therefore amplified and transmitted in different magnitudes all the way up to the macroscopic level.

The creation of cell-like materials based on synthetic molecular machines is a prevailing area of research motivated by these biological systems. A thorough understanding of both the molecular embedding in a matrix and the intermolecular interactions is crucial to using the molecular cooperativity of these machines in the corresponding material specifically for applications in materials science or medicine.

Elena Kolodzeiski and Dr. Saeed Amirjalayer of the University of Münster's Institute of Physics are the first to use molecular-dynamic simulations to successfully demonstrate the dynamic interaction between a class of synthetic molecular machines called molecular shuttles. The research was published in the journal The progress of science.

Dumbbell and annular molecules that are connected to each other by mechanical bonds constitute molecular vessels.

This mechanical link at the molecular level allows the ring to move directed from one side to the other along the axis. This specific pendulum motion has already been used to develop molecular machines.

Dr. Saeed Amirjalayer, Institute of Physics, University of Münster

Amirjalayer led the research and recently moved to the Institute of Solid-State Theory at Münster University.

Based on this, researchers from all over the world are trying to use these molecular machines specifically in functional materials. These mechanically linked molecules can be embedded in cell-like structures by means of organometallic frameworks, which are constructed in a modular manner by organic and inorganic building units.

Despite the synthesis of a number of these systems in recent years, a basic understanding of the dynamic processes occurring in these materials has largely been lacking.

Our study provides a detailed insight into how embedded machines work and interact. At the same time, we were able to derive parameters that make it possible to vary the type of movement of the molecular vessels within the organometallic frameworks.

Elena Kolodzeiski, author responsible for studies, Institute of Physics, University of Münster

Directed control of the dynamics has a great promise of influencing the transport properties for coordination of catalytic processes or for molecules in membranes.

The researchers hope that new types of materials for catalytic and medical applications will be built on the basis of their molecular dynamic simulations. The different ways in which the molecular machines of biological cells work show how effective such materials can be.

The study received financial support from the German Research Foundation.

Journal reference:

Kolodzeiski, E. & Amirjalayer, S. (2022) Dynamic network of intermolecular interactions in organometallic frameworks functionalized by molecular machines. The progress of science. doi.org/10.1126/sciadv.abn4426.

Source: https://www.uni-muenster.de/en/

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