Conformational heterogeneity of biological macromolecules is a challenge in single-particle averaging (SPA). Current standard practice is to employ classification and filtering methods that may allow a discrete number of conformational states to be reconstructed. However, the conformation space accessible to these molecules is continuous and, therefore, explored incompletely by a small number of discrete classes. Recently developed heterogeneous reconstruction algorithms (HRAs) to analyse continuous heterogeneity rely on machine-learning methods that employ low-dimensional latent space representations. The non-linear nature of many of these methods poses a challenge to their validation and interpretation and to identifying functionally relevant conformational trajectories. These methods would benefit from in-depth benchmarking using high-quality synthetic data and concomitant ground truth information. We present a framework for the simulation and subsequent analysis with respect to the ground truth of cryo-EM micrographs containing particles whose conformational heterogeneity is sourced from molecular dynamics simulations. These synthetic data can be processed as if they were experimental data, allowing aspects of standard SPA workflows as well as heterogeneous reconstruction methods to be compared with known ground truth using available utilities. The simulation and analysis of several such datasets are demonstrated and an initial investigation into HRAs is presented.

Single crystals of alkali aluminoboracites, A4B4Al3O12Cl (A = Li, Na), were grown using the self-flux method, and their isotypic cubic crystal structures were determined by single-crystal X-ray diffraction. Na4B4Al3O12Cl is the first reported sodium boracite, and its lattice parameter [13.5904 (1) Å] is the largest among the boracites consisting of a cation–oxygen framework reported so far. For both crystals, structure models refined in the cubic space group Foverline{4}3c, which assume that all cubic octant subcells in the unit cell are equivalent, converged with R1 factors of ∼0.03. However, the presence of weak hhl reflections with odd h and l values indicates that refinements in the space group F23, which presume a checkerboard-like ordering of two types of subcells with slightly different atomic positions, are more appropriate.

In the structure of the title salt, {[Ba(μ3-C3H2N3O2)2(μ-H2O)(H2O)]·H2O}n, the barium ion and all three oxygen atoms of the water mol­ecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water mol­ecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coord­ination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, via μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions via carbonyl-O atoms occupying two out of the three cap positions. The solvate water mol­ecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoyl­cyano­nitro­somethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation sit). It suggests that small resonance-stabilized cyano­nitroso anions can be utilized as bridging ligands for the supra­molecular synthesis of MOF solids. Such an outcome may be anti­cipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO2, HCN and H2O at 558 K.

This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.

Tide, a UK-based business...

Toni Collette (center) in the film "Dream Horse."

This content is from Southern California Public Radio. View the original story at SCPR.org.

Liam Neeson stars as Matthew Scudder in "A Walk Among the Tombstones." ; Credit: Universal Pictures

Screenwriter and director Scott Frank has been trying to make “A Walk Among the Tombstones” for more than a decade, but it wasn't until Liam Neeson signed on that his efforts finally came into view.

Based on the Lawrence Block novel, “Tombstones” stars Liam Neeson as Matthew Scudder, an ex-cop working as an unlicensed private investigator. He agrees to help a well-to-do drug trafficker hunt down the kidnappers who have brutally murdered his wife.

Frank wrote the screenplay and, after the departures of other attached directors, Frank decided to step behind the cameras himself. 

When he came by The Frame studio, Frank spoke with host John Horn about Neeson's great strengths as an action hero and how he convinced Neeson to sign on to the project.

Interview Highlights:

John Horn: Liam Neeson has evolved in a fascinating way as an action hero. When did you start having conversations with him about this movie, and what was it about him as an actor that made it feel like the right fit?

"Well, what's interesting is that Larry Block, the novelist, had always said, going way back to 2003 or something, that the perfect actor for this, after [he saw] 'Michael Collins'...would be Liam Neeson. Chris Andrews, who is Liam's agent, always loved the script and was always trying to find a way to put it together, and he's the one who gave it to Liam back when D.J. [Caruso] was going to direct. So the first time I met Liam to talk about the movie, I was talking to him as the writer, not as the director of the movie. And then when D.J. fell out to go do a different movie at Sony...we had a conversation about directing the movie.

JH: Was this before or after the first "Taken" had come out?

This was well after the first 'Taken,' this was right before the second 'Taken.'

JH: So Liam is...succeeding as a version of that character, and I wonder if that success cuts both ways, that maybe there's a reluctance on his part to not do something that's quite as similar? Or is that part of your conversation that you have with him? 

It absolutely cuts both ways, and that was a huge part of the conversation because there's a kidnapping in this story, and there he is on the telephone for a few minutes at the end of the movie talking to kidnappers, and there are similarities [to 'Taken']. And he knew that was the way to sell the movie, and so he was very reluctant. And I talked to him and I had him watch 'Klute,' and I said, "That's the movie we're gonna make. We're not going to make 'Taken,' we're going to make a movie that's like 'Klute,' or a little bit like 'Dirty Harry,' or one of those old-school '70s films. It's going to feel more like that than an action movie."

JH: Liam Neeson's not physically imposing, but there's something about him that really kind of makes the hair on the back of your neck stand up. What is it about him as an actor in this kind of part?

Well, there's a couple things. One: you believe him. No matter what he's talking about, it seems authentic and true...he has this thing about him that, whatever he's doing, you believe him. Two: he's one of those actors like Gene Hackman where he can convey exposition and make it feel like character. He can talk pages of exposition and make it all feel like it's character and drama — it's a great thing. The other thing about him is that he has this real gravitas, and it almost borders on sadness sometimes; it's interesting when you watch him and you feel like there's all this other life going on behind him.

JH: That he has nothing to lose, in other words.

Nothing to lose, and he says that at one point in the film, but I think it's those things that are all at work at the same time.

L-R Access Hollywood film critic Scott Mantz moderates a talk by Neil deGrasse Tyson at the Aero Theatre in Santa Monica, June 9, 2017. Courtesy of the American Cinematheque; Credit: Robert Enger

Neil deGrasse Tyson came onto the science-themed, late night talk show circuit with some clout. The "Cosmos" host, author, educator, and Hayden Planetarium director's first guest when StarTalk "jumped species" from podcast to television was Whoopi Goldberg. 

On Friday June 9, 2017, Tyson opened up a screening of "Star Trek II: The Wrath of Khan" at the American Cinematheque's Aero Theatre in Santa Monica with a talk on his career as an astrophysicist-turned-broadcaster. Access Hollywood's film critic, Scott Mantz, moderated the event and asked Tyson for his three favorite StarTalk guests.

1. Nichelle Nichols

While StarTalk was still just a podcast, Nichols appeared on StarTalk twice. Tyson learned that Star Trek had been a holdover gig for Nichols while paying her dues to land dancing parts on Broadway. Tyson didn't think being Lieutenant Uhura was anything to sneeze at. "She is actually in the chain of command to be captain of the ship," remarked Tyson.

Early on into the series, Nichols decided it was time to go back to New York and find her dream job, Tyson said. However, before leaving she attended a party where she bumped into Dr. Martin Luther King Jr. 

"And he says, 'Oh, my children! We line up at night, and you make us all proud.' And she said, 'Oh, thank you, but I'm going back to New York,' and he said, 'You can't do that. There are no other black people on television. Much less, what there are, they're not in any kind of role of responsibility, and integrity, and dignity.' And he convinced her to stay with the series." - Neil deGrasse Tyson

Tyson teared up, searched for tissues, and said he opened up a bottle of wine at eleven in the morning during the taping with Nichols. "And then, I think it was only one and a half glasses of wine," Tyson said, before he asked Nichols about her and William Shatner's interracial kiss on Star Trek, one of the first interracial kisses on television. Tyson said Nichols told him that the producers of the show wanted to film a version of the scene without the kiss, but that she and Shatner purposefully kept messing up the non-kiss until they ran out of filming time so that the editors of the show wouldn't have any such scene to work with.

Nichols then asked Tyson if he wanted to see what a "racial kiss" was, and then she kissed him.

Tyson also recognized Nichols for her role in recruiting women and people of color for NASA space missions from engineering schools across the United States. Tyson said Nichols was able to find these recruits by looking where NASA had not been looking.

"You were only looking at the U.S. Naval Academy and not Tuskegee Institute where they have a huge engineering group. So she laid out this recipe, and that first astronaut class: it had black people, it had Asians, it had women. And they were at the top of their class when they came out of college and graduate school, so she shaped the modern view of NASA."

2. Biz Stone

"The name doesn't even sound real," said Tyson, referring to the co-founder of Twitter. Tyson counts Stone among the great entrepreneurs who never finished college: Bill Gates, Michael Dell, Mark Zuckerberg.

"Until he described how he envisioned Twitter, I had not fully appreciated what it was," said Tyson. Stone asked Tyson if he had ever seen birds suddenly take flight and flock together after behaving independently, and then, just as swiftly as they started, return to their posts and be "individuals again."

"Twitter is a flocking mechanism for humans," Tyson said. "I live near Ground Zero in New York City," Tyson recalled what could be described as a Twitter moment from 2011. "I'm watching TV, all of a sudden I heard noises in the street. Crowds were developing. I said, 'What's going on?'" While Tyson was sitting in his home, it had been announced that Osama Bin Laden had been killed.

Tyson got on the internet and read the news. "I missed all that, but all these people got the tweet, and everyone gathered back at Ground Zero." That realization of the nature of social media made Biz Stone Tyson's number two guest.

3. Kareem Abdul-Jabbar

Jabbar's appearance on StarTalk is from the upcoming season, so Tyson did not want to reveal the topics of the episode, but he could not resist including Jabbar because of his numerous qualifications.

• He has written a novel about Sherlock Holmes' older brother, Mycroft Holmes (which Jabbar talked with Off-Ramp about in 2015)
• He had a column in Time Magazine
• His high scores on Celebrity Jeopardy
• He's the highest scorer ever for the NBA, with 38,387 career points (Kobe Bryan is third with 33,643 points)
• He played in the All-Star Game 19 times out of his 20 NBA seasons
• He has six NBA Championship rings
• And he was in "Airplane!" and Bruce Lee's "Game of Death"

Tyson gives us one giveaway though, from Jabbar's interview. The one film role that Jabbar is disappointed about never being cast in was Chewbacca in "Star Wars."

Neil deGrasse Tyson's new book is Astrophysics for People in a Hurry. Thanks to him and the American Cinematheque for allowing us to excerpt their presentation on Off-Ramp.

This content is from Southern California Public Radio. View the original story at SCPR.org.

L-R: Three Southern California retro fanatics, John Rabe, Chris Nichols, and Charles Phoenix; Credit: John Rabe/KPCC

Is it possible that the two titans of retro Southern California - Charles Phoenix and Charles Nichols - have never been on Off-Ramp at the same time? But maybe that brings up a larger question. Is it even possible for them to exist in the same place, at the same time, or would their meeting cause a cosmic singularity, an undarnable rending of the time-space continuum?

The answers are, stupidly, yes; and thankfully, yes.

Over the 11 years of Off-Ramp, "God Bless Americana" author Charles Phoenix and Los Angeles Magazine's Chris Nichols have played a large part in bringing interesting and endangered places to our listeners. From Pomona to Chatsworth to Bellflower to Anaheim, both men have made careers of highlighting and preserving things that in their day were seen as expendable, flavor-of-the-month, mass marketed creations. Like programmatic architecture (buildings that look like what they're selling or making, i.e. the Donut Hole in La Puente, the Idle Hour - a giant wine cask - in NoHo).

Yet, with hindsight, we've been able to see them as archetypal and important touchstones of our region.

For their final appearances on the show, they got in the Mercedes and shared their love of getting lost in Southern California.

This content is from Southern California Public Radio. View the original story at SCPR.org.

Still from the film "Dream Horse" starring Toni Collette.

Larry Mantle and KPCC film critics Angie Han, Wade Major and Peter Rainer review this weekend’s new movie releases.

• "Dream Horse," in wide release & VOD (including Google Play & iTunes June 11)

• "The Dry," in select theaters (check your local listings) & VOD (including Apple TV & VUDU)

• "Milkwater," on VOD platforms (including VUDU & FandangoNow)

• "Blast Beat," in select theaters (check local listings) & VOD (including iTunes, Google Play)

• "Into The Darkness," Laemmle’s Virtual Cinema; VOD (including FandangoNow, iTunes, Google Play) 

• "New Order," in select theaters (check your local listings)

• "The New Deal For Artists," at virtual cinemas, Laemmle's Virtual Cinema June 18

• "When Hitler Stole Pink Rabbit," at Laemmle theaters (Town Center 5, Royal, Playhouse 7); Laemmle’s Virtual Cinema

• "Two Lottery Tickets," at Laemmle’s Virtual Cinema 

• "Final Account," Laemmle Theaters (Claremont 5, Playhouse 7, Town Center 5, Newhall), Century Stadium 25 and XD (Orange); in select theaters

• "The Last Days (Remastered)," on Netflix

• "Spring Blossom," at Laemmle's Virtual Cinema and Royal

• "Tomorrow’s Hope," at Laemmle’s Virtual Cinema

• "The Penny Black," at Laemmle's Virtual Cinema

• "Seance," in select theaters (check your local listings); VOD (including FandangoNow, Vudu, iTunes, Google Play)

DURING COVID: Our FilmWeek critics have been curating personal lists of their favorite TV shows and movies to binge-watch during self-quarantine. You can see recommendations from each of the critics and where you can watch them here.

Guests:

Angie Han, film critic for KPCC and deputy entertainment editor at Mashable; she tweets @ajhan

Wade Major, film critic for KPCC and CineGods.com

Peter Rainer, film critic for KPCC and the Christian Science Monitor

This content is from Southern California Public Radio. View the original story at SCPR.org.

Are you digitally prepared for the winter? Seems easy until you have no power and your battery in your mobile device is dead. Don't be caught digitally unprepared.

Efforts to control brucellosis in the Greater Yellowstone Area (GYA) should focus on reducing the risk of transmission from elk, which are now viewed as the primary source of the infection in new cases occurring in cattle and domestic bison, says a new report by the National Academies of Sciences, Engineering, and Medicine.

To detect soreness in Tennessee walking horses, only veterinarians should administer inspections at shows, a new report from the National Academies of Sciences, Engineering, and Medicine recommends.

When communicating with parents about getting their children vaccinated against COVID-19, emphasize the safety and efficacy of the vaccines, encourage them to talk with their family doctor, and leverage parents’ social networks.

Chartered accountancy firm LB Jha & Co claimed that 'LBJ Audit Ez' is a "breakthrough" for it as it can interpret a huge quantum of data necessary for scrutinising books of large corporations

To celebrate the winter solstice, please join Andrew Doran, Director of Collections, for a behind-the scenes walking tour of conifer (cone-bearing) plants in the Garden. You will explore the diversity of conifers including pines, spruces, firs, hemlocks, redwoods and cypresses to name a few. We will have light refreshments and introductions before heading into the Garden.Learn more and register here

This program is full. To be notified of openings, please email gardenprograms@berkeley.edu. Thank you!  Join Chris Carmichael in search of both resident and migrant birds in the Garden’s many bird friendly micro habitats. Chris will be joined by Susan Greef, Garden Member and avid birder. Beginning and experienced bird watchers are welcome. Limited to 15 participants. This walk follows uneven terrain, with areas of paved and unpaved trail. For accessibility inquiries, please email gardenprograms@berkeley.edu. We suggest bringing binoculars if you have them. Wear layers in case it is a chilly morning. Walk is rain or shine, though heavy rain cancels.

Much like the Silk Road once connected India to the world, artificial intelligence (AI) — particularly generative AI — is weaving a new tapestry of connectivity and innovation. Industries across the nation are starting to benefit from the efficiencies and new customer experiences this new technology wave offers.

Germany is in intensive discussions with Intel, the economy ministry said on Friday, without commenting on how much state funding the company is set to receive for the project.

According to RBI’s Bulletin for June, UPI transactions in May reached a record Rs 14.3 trillion in terms of value and 9.41 billion in volume. Unified Payments Interface (UPI) is expected to account for 90% of retail digital transactions volume in the next five years.

At the grocery store, most foods -- meats, breads, cheeses, snacks -- come wrapped in plastic packaging. Not only does this create a lot of non-recyclable, non-biodegradable waste, but thin plastic films are not great at preventing spoilage. And some plastics are suspected of leaching potentially harmful compounds into food. To address these issues, scientists are now developing a packaging film made of milk proteins -- and it is even edible.

read more

Amazon's AWS in talks with Italy to invest billions in expanding data centre business, boosting cloud offer in Europe.

Valrhona marks a milestone in chocolate-making with AMATIKA 46%, the first vegan Grand Cru chocolate available for both pastry chefs and home gourmets.

The Aussie snack producer, a unit of PepsiCo, is the maker of Twisties, Burger Rings, Parker’s pretzels, and other brands.

Schwan's Company speaks about trends in the cheesecake and frozen dessert category.

A leader from the company discussed automated tech and ongoing labor challenges.

The brand aims for the sweet spot between better-for-you and indulgence.

Brand to launch holiday product offerings at Winter Fancy Food Show in Las Vegas.

With this transaction, which closed on Dec. 22, Table Talk hopes to return the closed facility to its key position in the Canadian sweet goods industry.

With this latest product launch, Calise Bakery is expanding its lineup of signature rolls and sourdough products.

Walkers Shortbread now offers its Gluten Free Pure Butter Shortbread and Gluten Free Chocolate Chip Shortbread in two-cookie packs.

The new release brings together the poppable texture of Milk Bar Super Crunchy Cookies and the heat of Momofuku’s products.

Walker’s Shortbread, the 125-year-old Scottish shortbread brand, is introducing its 2024 holiday lineup, touting its new tartan packaging.

Available for a limited time, the Portillo’s Chocolate Cake Cookie gives cake fans the chance to savor it in a Milk Bar cookie, created in partnership with founder Christina Tosi.

The item consists of shortbread cookies shaped like Scottie dogs, housed in a specially decorated 3D carton, to be sold at Walmart.

Delkor will introduce its new Corrugated Case Former/Erector at Gulfood Manufacturing in the Dubai World Trade Center, November 7–9 in Hall 4, stand E4-15.

Paxiom has announced the installation of its turn-key bulk nut packaging system, designed to streamline the packaging process for peanuts and ensure freshness and efficiency at every step.

The new bulk weigh filling machine is the first to integrate an in-line metal detector between the filling process and weigh bucket. 

The case packer is enhanced by the brand's patented corrugated warp correction technology. 

Milk Specialties Global has doubled its lactose production following the expansion of its west coast processing facility in Visalia, CA.

Idaho Milk Products recently promoted Pratishtha Verma to the position of research & development (R&D) scientist.

A new sanitary Model RCM36X9SS Rotary Continuous Mixer from Munson Machinery blends dry bulk solids with or without liquid additions, in-line at low cost over long production runs.

A new sanitary Model RCM-60X20-SS Rotary Continuous Mixer from Munson Machinery blends primary bulk ingredients, minor ingredients and/or liquid additions uniformly in one to two minutes residence time (typical), at low cost per volume of material blended.

The foundation’s award is intended to salute Sir Walker for both his work in furthering relations between the two countries, and for the company’s U.S. growth.

The Red Velvet Philly Bagel Bomb features a lightly sweetened Philly cream cheese core with chocolate, wrapped with red velvet bagel dough and served warm. 

When installing a toilet, the final touch is caulking around the base which can sometimes be a mess. 

Scalding in the home or burns from hot liquids is dangerous to anyone, but is a particular concern to the youngest and oldest Americans. Plumbers are charged with protecting the health of the nation. Thus, plumbers can play a key role in reducing the risk, starting with homeowner education.

Plumbing & Mechanical Chief Editor Nicole Krawcke had a chance to sit down with Billy Stevens, founder and CEO of Sera Systems, a subscription software provider for the home service industry, to discuss current trends with contractor software.

After a stint as a top producer at Morgan Stanley, Andrew Ettinger was faced with years of struggling with business initiatives and eventually filed for bankruptcy.