How to Make a Lab More Efficient Using Molecular Simulation Software

Materials Studio

get lab efficiency with data collaboration software
Conducting innovative research in the material science and life science fields can be costly, but molecular simulation software can improve time and cost efficiency.

The growing ubiquity of molecular dynamics (MD) simulations in research has contributed significantly to the advancement of scientific understanding in both the materials and life sciences. Advances in this technology over the last few decades have provided scientists unprecedented access into the world of quantum mechanics, exploring the rapid movements of molecules, atoms, and subatomic particles on the nanosecond and even femtosecond scales. As a result, MD simulations are being applied for a wide range of purposes. With today’s software, you can gain subatomic-level insight into materials or biological molecules of interest at the touch of a button.

Beyond the R&D, MD simulations have also opened up endless opportunities for innovation within product development; MD simulations offer significant advantages when it comes to overcoming the logistical and efficiency challenges of the overall research process. Read on to learn how you can make your lab better leverage its knowledge resources using software that supports MD simulations.

Saving Time on Time-Consuming Bench Tests

Regardless of the kind of research you do, you know how time-consuming preliminary bench tests can be. After identifying a biological molecule or material of interest, you have to conduct characterization tests to get an idea of some of the properties you are interested in. For instance, if you have a candidate small molecule drug, one of the first things you need to do is conduct binding assays. Experiments like these can be very slow. Not only do you have to spend time setting up and running the tests, but you also run the risk of getting inconclusive results, which means you often have to adjust experimental parameters and repeat an experiment or run the same experiment more than once to ensure accuracy.

Many simulation software solutions on the market today make it possible to significantly lessen the number of preliminary molecular characterization experiments needed by augmenting them with MD simulations. Consider the small molecule drug development challenge from the previous example: with MD simulations software, you can use free energy perturbation (FEP) to accurately predict ligand binding energy to rank your candidate molecules.

Even if you later decide to verify the results with a ligand binding assay, you still have a better idea of what to expect when you bring the candidate drug to the bench for the binding assay. That can make it easier to optimize experimental conditions from the start, reducing the total number of bench tests you need to conduct. The results of MD simulations can also serve as verification benchmarks for experimental tests so that you can avoid duplicating experiments to confirm your initial experimental results.

Saving Money on Costly Lab Resources

When it comes to lab efficiency, time is not the only factor you have to consider. With academic grants in short supply and company budgets increasingly tight, cost efficiency is another major goal for life science and materials science labs today. Utilizing software that supports MD simulations makes it possible to cut down on both material and overhead costs. Indeed, in a materials science lab, modeling and simulation software may even reduce the number of experiments needed to introduce an innovative new material.

When your lab reduces the total number of tests conducted, you directly reduce the costs associated with material use. Every time you conduct a test at a bench, you spend money on the material being tested and the reagents you use for the experiment. Depending on the nature of the experiment, the lab might also have to pay for distilled water to wash lab instruments or for hazardous waste disposal. As bench experiments add up, so do costs–but with software, at least some of these tests can be replaced with less expensive in silico studies.

When researchers in your lab spend more time on bench tests, you also have to think about overhead costs. Replacing time-consuming tabletop experiments with faster MD simulations means that there are fewer energy costs associated with the research outcome. For academic researchers, that means you are making the most of your grant money. For industry researchers, it means you can make a new product more affordable for customers. Either way, cutting down on overhead costs means that more funds are available for what’s really important: conducting high quality research and developing revolutionary products.

Taking Advantage of Technological Improvements

The efficiency benefits of MD simulations software are not limited to their ability to be used as a replacement for costly bench tests. Taking advantage of recent technological advances in simulations software can also save you time and money. Some of today’s simulation software solutions make it possible to create reusable simulation protocols that can be shared between researchers, cutting down on the time you spend preparing to run similar simulations. The collaboration capabilities of the technology also make it easier to share results across organizational boundaries, so there is less time spent on the logistical aspects of communicating with collaborators.

BIOVIA offers multiple software solutions that support modeling and simulation in the life science and materials science fields. BIOVIA Materials Studio is ideal for materials scientists and chemists, while BIOVIA Discovery Studio is revolutionizing R&D process in therapeutics development. Contact us today to learn more about all of our innovative software solutions!