The research is reported as a communication in the April 27 issue of the Journal of Chemical Physics. The journal is published by the American Institute of Physics.

If you think of two molecules as a couple on a blind date, the UD method more accurately predicts their potential for attraction or repulsion. Such interactions are known as van der Waals forces after the Dutch physicist who defined them and won the 1910 Nobel Prize in physics.

The UD method is expected to enhance existing theory by enabling scientists to more accurately calculate the energy of the van der Waals interactions between molecules located several angstroms apart, which is about one-millionth of the width of a human hair. Existing theory applicable to large molecules can model such interactions within only about one angstrom.

Szalewicz says the UD method of calculating the correlation between the motions of electrons in van der Waals clusters — technically referred to as the “dispersionless density functional plus dispersion method (dlDF+D)” — generates more accurate predictions for the interactions of large molecules than any other published approach. It is expected to have application in computational studies of clusters and condensed phases of matter, which include solids and liquids.

Szalewicz notes that some pharmaceutical companies, particularly in Europe, have established computational groups to predict various properties of drug molecules, in particular, the abilities of drugs to form different crystallographic structures called polymorphs.

Even the simplest drugs, such as Tylenol, have several polymorphs. If a different polymorph of a drug is crystallized in the production phase than the one intended, the therapeutic properties of this polymorph may be different and its application may even result in the death of patients, he says. The defense industry also increasingly is relying on computers to predict the properties of novel materials, such as bulletproof body armor.

“Better prediction of the properties of matter using computers is important to technological progress,” Szalewicz says. “Better software and computers can give you a little edge in investigating nature.”

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The above story is reprinted from materials provided by University of Delaware. The original article was written by Tracey Bryant.

Note: Materials may be edited for content and length. For further information, please contact the source cited above.

Journal Reference:

1. Rafa? Podeszwa, Krzysztof Szalewicz. Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies. The Journal of Chemical Physics, 2012; 136 (16): 161102 DOI: 10.1063/1.4707166

Note: If no author is given, the source is cited instead.

Disclaimer: Views expressed in this article do not necessarily reflect those of ScienceDaily or its staff.

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Not all mobile news is destined for the front page, but if you’re like us and really want to know what’s going on, then you’ve come to the right place. This past week, we saw the first rollout of Verizon LTE from one of its rural partners, and both the Optimus L7 and Xperia U were spotted for Fido. These stories and more await after the break. So buy the ticket and take the ride as we explore the “best of the rest” for this week of April 30th, 2012.

Continue reading Mobile Miscellany: week of April 30th, 2012

Mobile Miscellany: week of April 30th, 2012 originally appeared on Engadget on Sat, 05 May 2012 21:30:00 EDT. Please see our terms for use of feeds.

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Following on the series, it's time to give you guys an insight into how I use my Android phone. Generally, I have two phones on the go, and up until recently one of those was a Samsung Galaxy Nexus. I've now waved goodbye to the Nexus and welcomed into my life a shiny new (and white, most importantly) HTC One X. It would be a pretty short read featuring the One X, so we'll focus on my other daily driver — my long serving LG Optimus 2X. The 2X is still the phone that runs my "normal" phone number, it's the one that people actually call and text me on — yeah, people do still do that apparently. So I never leave the house without it. 

After the break, i'll take you through it. 

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According to Lenay, who is the host of MTV’s hit show 10 on Top, “MTV Sleepover is like a big party in your pajamas. Its me and my girlfriends watching movies, skyping in friends and celeb guests in PJs, and a few surprises also.”

The adorable blonde (she’s the face of Macy’s American Rag line) says the show will also explore a previously uncharted area of style, “We are showing a lot of ‘PJ fashion’ which isn’t done often in a show of this format. Our stylist has brought in some of the cutest looks.”

Those looking to snuggle up and join Lenay can catch a debut of MTV Sleepover on April 27th.

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updated 6:09 p.m. ET April 22, 2012

LONDON (AP) -Arsenal striker Robin van Persie was rewarded for his stunning goalscoring exploits in the Premier League by being voted the player of the season by his peers on Sunday.

The Netherlands international received the Professional Footballers’ Association award after grabbing 27 goals to lead the scoring charts in England’s top division with three rounds of fixtures remaining.

“If other people are saying it, it is special, but it is even more special if your opponents are saying it, Van Persie said.

“It is very special because you are playing against them week in, week out and every single player does everything to win and in the end, if they make up their minds that I’m the best player it is a big honor.”

Manchester City trio Sergio Aguero, David Silva and Joe Hart, Tottenham midfielder Scott Parker and Manchester United striker Wayne Rooney had also been nominated for the award.

In a rare injury-free season, Van Persie has carried Arsenal on his own at times after the team’s poor start to its league campaign, scoring 34 goals in all competitions – a haul that included a mixture of spectacular and crucial goals with his trusty left foot.

Van Persie has scored against 17 of Arsenal’s 19 rivals in the league this season, equaling the record of former club great Ian Wright.

Since the departure of Emmanuel Adebayor to Manchester City in 2009, Van Persie has moved from playing as a deep-lying forward to an out-and-out striker, bringing the best out of the former Feyenoord player who has one more season left on his contract at Arsenal.

“To be fair, when I first went there (center forward), I wasn’t really as confident and I wasn’t really sure I could do it,” said Van Persie, who replaced Cesc Fabregas as Arsenal captain this season following the midfielder’s move to Barcelona last summer. “It took a bit of time but after a couple of months a slowly realized I could do a good job there.”

Tottenham right back Kyle Walker won the the PFA Young Player of the Year, and joined Van Persie in the Premier League’s Team of the Year.

Man City was best represented, with Hart, Vincent Komapny, Silva and Yaya Toure included.

—

Team of the Year: Joe Hart (Manchester City), Kyle Walker (Tottenham), Vincent Kompany (Manchester City), Fabricio Coloccini (Newcastle), Leighton Baines (Everton), David Silva (Manchester City), Yaya Toure (Manchester City), Gareth Bale (Tottenham), Scott Parker (Tottenham), Robin van Persie (Arsenal), Wayne Rooney (Manchester United).

? 2012 The Associated Press. All rights reserved. This material may not be published, broadcast, rewritten or redistributed.

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More newsJamie Mcdonald / Getty Images

Stakes high for United-City derby

The stakes have never been so high for a Manchester derby. United was in control of its own destiny until Sunday’s 4-4 draw against Everton tipped the balance toward City, which can now win a first championship since 1968 if it wins its three remaining games.

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“Ye Olde” is one of those phrases we throw around for cheap laughs, but do you have any idea where that first part comes from? Or how to pronounce it? Probably not! Minute Physics takes a stab at explaining, and like most things in life, “Ye” was born out of laziness—and totally France’s fault. More »

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