Andrey Khavryuchenko himself

Time for computational chemistry

Lately there wasn’t much things to write about.

When you scale your business, there are plenty of lessons and observations. But theren’t that much you’d really like to tell the world about, and even less you can because of various NDA and confidentiality issues.

Nevertheless, looks finally (knock-knock-knock) 42 Coffee Cups can run successfuly without my 24×7 attention and I can devote my time to other interests that waited for too long.

Once of them is computational chemistry.

I’ve done some scientific work using computational chemistry modeling in 1990-1997 and still believe that it is the necessary element of nearly every future technology in health, energy, chemistry, IT, food, etc for the next 50+ yrs.

So what I see needs to be done for the Tool to appear…

1. Robust modeling methods to be used of various scales
   • ab initio methods with high precision for small systems,
   • semiempirics for systems around 1K atoms and more,
   • MM approximations for systems with 10K-100K+ atoms
   • continuous body approximations for larger systems
2. Interfaces between methods listed above, so I can start model on macro level and drill down in most interesting features to discover what happens on atomic level
3. Strong feedback from experimental methods:
   • compute what could be measured, preferably immediately
   • measure what could be computed
4. Visualization, analytics and search systems to harvest the data, both computed and experimental

I still do not know how this should be enveloped for business purposes – I’m too far in software and away from product development cycles in large companies. Guess this would sort out on go.

The cornerstone is the modeling method and scripting glue, so that what I’d start with.