Enzymes are molecular machines that carry out the chemical reactions that sustain all life, an ability that has captured the attention of scientists like me.

Consider muscle movement. Your body releases a molecule called acetylcholine to trigger your muscle cells to contract. If acetylcholine sticks around for too long, it can paralyze your muscles – including your heart muscle cells – and, well, that’s that. This is where the enzyme acetylcholinesterase comes in. This enzyme can break down thousands of acetylcholine molecules per second to ensure muscle contraction is stopped, paralysis avoided and life continued. Without this enzyme, it would take a month for a molecule of acetylcholine to break down on its own – about 10 billion times slower.

You can imagine why enzymes are of particular interest to scientists looking to solve modern problems. What if there were a way to break down plastic, capture carbon dioxide or destroy cancer cells as fast as acetylcholinesterase breaks down acetylcholine? If the world needs to take action quickly, enzymes are a compelling candidate for the job – if only researchers could design them to handle those challenges on demand.

Designing enzymes, unfortunately, is very hard. It’s like working with an atom-sized Lego set, but the instructions were lost and the thing won’t hold together unless it’s assembled perfectly. Newly published research from our team suggests that machine learning can act as the architect on this Lego set, helping scientists build these complex molecular structures accurately.

Let’s take a closer look at what makes up an enzyme.

Enzymes are proteins – large molecules that do the behind-the-scenes work that keep........

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