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Computer modelling for molecular science — with Sir Richard Catlow

High-performance, realistic computer simulations are crucially important for science and engineering, even allowing scientists to predict how individual molecules will behave.

Watch the Q&A here: https://youtu.be/aRGH5lC0pLc.
Subscribe for regular science videos: http://bit.ly/RiSubscRibe.

Scientists have always used models. Since the ancient Ptolemaic model of the universe through to renaissance astrolabes, models have mapped out the consequences of predictions. They allow scientists to explore indirectly worlds which they could never access.

Join Sir Richard Catlow as he explores how high-performance computer simulations have transformed the way scientists comprehend our world. From testing hypotheses at planetary scale to developing a personalised approach for the fight against Covid.

0.00 Intro and history of scientific modelling.
7.34 Examples of computer models in science and engineering.
16:10 Modelling molecules and materials.
20:25 Using modelling for crystallography.
28:14 Genetic algorithms for predicting crystal structures.
32:32 Lawrence Bragg and the bubble raft.
36:24 High performance computer modelling of materials.
41:18 Modelling of nanostructures and nanoparticles.
44:34 High energy density batteries.
51:04 Three challenges for modelling.

This Discourse was recorded at the Ri on 27 May 2022.

3D-snapshots of nanoparticles

X-ray diffraction has been used for more than a hundred years to understand the structure of crystals or proteins—for instance, in 1952 the well-known double helix structure of the DNA that carries genetic information was discovered in this way. In this technique, the object under investigation is bombarded with short-wavelength X-ray beams. The diffracted beams then interfere and thus create characteristic diffraction patterns from which one can gain information about the shape of the object.

For several years now it has been possible to study even single nanoparticles in this way, using very short and extremely intense X-ray pulses. However, this typically only yields a two-dimensional image of the particle. A team of researchers led by ETH professor Daniela Rupp, together with colleagues at the universities of Rostock and Freiburg, the TU Berlin and DESY in Hamburg, have now found a way to also calculate the three-dimensional structure from a single , so that one can “look” at the particle from all directions. In the future it should even be possible to make 3D-movies of the dynamics of nanostructures in this way. The results of this research have recently been published in the scientific journal Science Advances.

Daniela Rupp has been assistant professor at ETH Zurich since 2019, where she leads the research group “Nanostructures and ultra-fast X-ray science.” Together with her team she tries to better understand the interaction between very intense X-ray pulses and matter. As a model system they use nanoparticles, which they also investigate at the Paul Scherrer Institute. “For the future there are great opportunities at the new Maloja instrument, on which we were the first user group to make measurements at the beginning of last year. Right now our team there is activating the attosecond mode, with which we can even observe the dynamics of electrons,” says Rupp.

When will a computer surpass the human brain?

This is a clip from Technocalyps, a documentary in three parts about the exponential growth of technology and trans-humanism, made by Hans Moravec. The documentary came out in 1998, and then a new version was made in 2006. This is how the film-makers themselves describe what the movie is about:

“The accelerating advances in genetics, brain research, artificial intelligence, bionics and nanotechnology seem to converge to one goal: to overcome human limits and create higher forms of intelligent life and to create transhuman life.”

You can see the whole documentary here: https://www.youtube.com/watch?v=fKvyXBPXSbk. Or, if you’re more righteous then I am, you can order the DVD on technocalyps.com.

CDR Dr. Jean-Paul Chretien — DARPA BTO — Regeneration, Resuscitation And Biothreat Countermeasures

Regeneration, Resuscitation & Biothreat Countermeasures — Commander Dr. Jean-Paul Chretien, MD, Ph.D., Program Manager, Biological Technology Office, DARPA


Commander Dr. Jean-Paul Chretien, MD, Ph.D. (https://www.darpa.mil/staff/cdr-jean-paul-chretien) is a Program Manager in the Biological Technology Office at DARPA, where his research interests include disease and injury prevention, operational medicine, and biothreat countermeasures. He is also responsible for running the DARPA Triage Challenge (https://triagechallenge.darpa.mil/).

Prior to coming to DARPA, CDR Dr. Chretien led the Pandemic Warning Team at the Defense Intelligence Agency’s National Center for Medical Intelligence, and as a naval medical officer, his previous assignments include senior policy advisor for biodefense in the White House Office of Science and Technology Policy; team lead for Innovation & Evaluation at the Armed Forces Health Surveillance Branch; and director of force health protection for U.S. and NATO forces in southwestern Afghanistan.

A proud mentor to nine graduate students and Oak Ridge Institute for Science and Education (ORISE) fellows, CDR Dr. Chretien received the Rising Star Award from the American College of Preventive Medicine, Best Publication of the Year Award from the International Society for Disease Surveillance, and Skelton Award for Public Service from the Harry S. Truman Scholarship Foundation. He has published over 50 peer-reviewed journal articles and 10 book chapters.

CDR Dr. Chretien earned a Bachelor of Science degree in political science from the United States Naval Academy, Master of Health Science in biostatistics and Doctor of Philosophy in genetic epidemiology degrees from the Johns Hopkins Bloomberg School of Public Health, and a Doctor of Medicine degree from the Johns Hopkins University School of Medicine. He completed his residency in general preventive medicine at the Walter Reed Army Institute of Research and fellowship in health sciences informatics at the Johns Hopkins University School of Medicine.

Archaeologists dug up a cave in Spain. What they found plugs a gap in understanding ancient humans

Europe was covered in thick ice sheets around the time of the last glacial maximum around 20,000 years ago, during which time sea levels were more than a hundred metres lower than today.

Shielding themselves from the frigid conditions in western Europe, cave-dwelling humans occupied rock shelters and caverns and in one site near Granada in Spain, archaeologists have unearthed remains providing the oldest human genome recorded in the region.

This 23,000-year-old genome from Cueva del Malalmuerzo is the oldest found in the Andalusian region and one of the oldest recorded. Researchers from the Max Planck Institute for Evolutionary Anthropology have connected these genetic remains to those of a 35,000-year-old Belgian specimen found in 2016.

Forget designer babies. Here’s how CRISPR is really changing lives

Forget about He Jiankui, the Chinese scientist who created gene-edited babies. Instead, when you think about gene editing you should think of Victoria Gray, the African-American woman who says she’s been cured of her sickle-cell disease symptoms.

This week in London, scientists are gathering for the Third International Summit on Human Genome Editing. It’s gene editing’s big event, where researchers get to awe the audience with their new ability to modify DNA—and ethicists get to worry about what it all means.

Scientists explain how an infection can produce genetic diversity

As COVID has demonstrated, when pathogens are moving through the population, we adjust, limiting interactions, even isolating, and generally changing the way we associate with one other. Humans are not alone. New research from Harvard scientists provides some insight into how pathogens change animal social behaviors.

“Extreme environmental conditions have a very strong influence on all animals,” said Yun Zhang, a professor in the Department of Organismic and Evolutionary Biology. But while this behavior has been seen in animals from simple fruit flies all the way up to primates, researchers have not understood what happens inside an individual animal’s brain that leads to infection-induced changes in .

In their new paper, published in Nature, Zhang and colleagues studied the small roundworm C. elegans, which exists in nature with two sexes: hermaphrodites that produce both eggs and sperm, and males. Under normal conditions, the hermaphrodites are loners, preferring to self-reproduce over mating with males. However, Zhang’s team found that the hermaphrodite worms infected by a pathogenic strain of the bacterium Pseudomonas aeruginosa became more interested in one another and increased their mating with males.

Anti-aging Supplements: Science, Snake Oil, and How Do We Know?

🇬🇧FREE WEBINAR🇮🇹: https://draronica.com/free-webinar/

In this Ask Me Anything interview, Prof. Matt Kaeberlein discusses the evidence (and lack thereof) behind popular anti-aging supplements and interventions. Starting from his current research on rapamycin for healthy longevity in dogs (The Dog Aging Project), he describes the promises and perils of anti-aging medicine and shares with us some tips on how to become better critical thinkers and protect us from hype and snake oil.

This interview is a must watch for everyone who wants to develop a critical stance toward the field of longevity research and balance enthusiasm with evidence.

I hope you enjoy this interview!

TIMESTAMPS
00:00 Introduction.
04:33 Definitions: Aging, lifespan, healthspan.
09:08 What is biohacking.
14:56 The Dog Aging project.
19:39 Rapamycin: Longevity effects in mice.
22:28 Can rapamycin impair muscle growth? Is it in contraindicated for people who want to build muscle mass?
27:09 Exercise, inhibition of mTor, and rationale for cycling rapamycin and exercise.
29:46 Getting around the growth vs. resilience tradeoff in longevity.
32:00 Epigenetic clocks: Hope vs. hype.
32:43 Best functional markers of longevity.
36:30 Sterile inflammation, auto-immunity, and immune senescence.
40:24 The best and worst longevity supplements for Matt Kaeberlein.
45:50 What longevity hacks Matt implements in his own life.
48:00 Lucia’s and Matt’s thoughts on calorie restriction for longevity.
50:30 How can people discriminate between science and sneak oil?

🐶 The Dog Aging project: https://dogagingproject.org/

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