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An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein–ligand binding affinity

Nanoscale, 2020, Advance Article
DOI: 10.1039/C9NR10638C, Paper
Kaifang Huang, Song Luo, Yalong Cong, Susu Zhong, John Z. H. Zhang, Lili Duan
Modifying the energy term and considering the entropic contribution by IE method significantly improve the accuracy of predicted binding free energy in MM/PBSA method.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Lower crude oil price: Oil Ministry forms panel to review production sharing contracts

Production from PSCs now stands around 30% share of domestic oil, 20% of natural gas




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UP, Rajasthan cops spar over entry of migrants




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‘Virgil van Dijk is the best centre-back in Premier League history’: Vincent Kompany




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EB-Quess contract row: East Bengal players to approach AIFF through players’ body




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Army planning to introduce IBGs along Pak and China borders: Gen MM Narvane

An IBG is a mix of artillery, infantry, air defence, tanks and logistics units.








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Princeton University is significant contributor and catalyst to New Jersey economy, quality of life

Princeton University has a substantial impact on the New Jersey economy, generating an annual total of $1.58 billion in economic output as an employer, research and innovation leader, sponsor of construction projects, purchaser of goods and services, and financial and civic contributor to local communities. That total supports an estimated 13,450 jobs with $970.7 million in earnings.




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Flüchtlinge: Zahl der Asylanträge offenbar deutlich gesunken

Folgen der Corona-Grenzschließungen: Beim Bundesamt für Migration und Flüchtlinge sind in den ersten Monaten dieses Jahres offenbar fast ein Drittel weniger Asylanträge gestellt worden als im Vorjahreszeitraum.




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ML 2.8 CENTRAL MEDITERRANEAN SEA

Magnitude  ML 2.8
Region  CENTRAL MEDITERRANEAN SEA
Date time  2020-05-09 22:34:22.5 UTC
Location  35.76 N ; 22.67 E
Depth  26 km




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ML 2.2 CENTRAL ITALY

Magnitude  ML 2.2
Region  CENTRAL ITALY
Date time  2020-05-10 08:00:09.1 UTC
Location  43.98 N ; 11.78 E
Depth  8 km




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ML 2.1 CENTRAL ITALY

Magnitude  ML 2.1
Region  CENTRAL ITALY
Date time  2020-05-10 09:33:50.6 UTC
Location  43.06 N ; 11.61 E
Depth  7 km




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Purdue promotes Norbert Elliott to track and field and cross country coach

Norbert Elliott, who served as associate track and field and cross country coach, succeeds Lonnie Greene as head coach.

      




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Just under three dozen new COVID-19 deaths confirmed in Montreal

As tests increase on the Island of Montreal, the city announced Saturday that 33 more people have died and 420 new cases have been confirmed in the past 24 hours.




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Montreal fighter Felicia Spencer confirmed for UFC 260

Canadian Felicia (Feenom) Spencer's on-again off-again title challenge against UFC featherweight champion Amanda (Lioness) Nunes has been confirmed for UFC 250.




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Quebec regions fear Montrealers could spread COVID-19 as restrictions lift

Residents of Quebec’s regions want Montrealers to stay away, considering the city has the highest concentration of COVID-19 infections in Canada.




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150 deaths, 10,000 hospitalizations per day in Montreal if social distancing measures lifted: study

Deaths and hospitalizations related to COVID-19 could increase dramatically in Montreal if social distancing measures are lifted, according to a new study.




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Goodwill donation centres reopen, need for donations on the rise in Alberta

There was a steady stream of people dropping off donations at Goodwill’s donation centres Saturday—marking the first day it was open in about six weeks.




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Every country in the United Nations agreed to a global ceasefire during the pandemic — except the United States

After six weeks of negotiating, the UN Security Council was close to agreeing on a resolution for a global ceasefire during the Covid-19 pandemic. Seems fair, right? Let's agree to stop killing each other for a while, so we can focus on the virus that's killing us instead?

China proposed that the text explicitly mention a commitment by member nations to support the efforts of the World Health Organization — who Donald Trump has blamed (without evidence) for withholding information on the coronavirus outbreak.

So the US looked at the resolution and said "LOL no," despite last minute efforts to reach a compromise. As The Guardian reports:

On Thursday night, French diplomats thought they had engineered a compromise in which the resolution would mention UN “specialized health agencies” (an indirect, if clear, reference to the WHO).

The Russian mission signaled that it wanted a clause calling for the lifting of sanctions that affected the delivery of medical supplies, a reference to US punitive measures imposed on Iran and Venezuela. However, most security council diplomats believed Moscow would withdraw the objection or abstain in a vote rather than risk isolation as the sole veto on the ceasefire resolution.

While everyone else seemed game to go along with these compromises, the US insisted it was one big Chinese trick. As one diplomat told CNN:  "This discussion has been taken hostage by issues that do not have to do with the real issues at stake. Instead it has been transformed into a fight between the US and China. Read the rest




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Rep. Ilhan Omar Asks For Contributions To Her Campaign To Help MN Food Bank…Food Bank Director Says Omar Has Nothing To Do With Project: “I have no idea where this money is going”

The following article, Rep. Ilhan Omar Asks For Contributions To Her Campaign To Help MN Food Bank…Food Bank Director Says Omar Has Nothing To Do With Project: “I have no idea where this money is going”, was first published on 100PercentFedUp.com.

Ilhan Omar is a lot of things. First, and foremost, she’s deceitful. David Steinberg of PJ Media was one of the first investigative journalists to break the story about the anti-Semitic, freshman lawmaker’s marriage to her immigrant brother while she was still married to her first husband, who she has since divorced after having an […]

Continue reading: Rep. Ilhan Omar Asks For Contributions To Her Campaign To Help MN Food Bank…Food Bank Director Says Omar Has Nothing To Do With Project: “I have no idea where this money is going” ...




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Canada PM 'worried' about situation in Montreal

Prime Minister Justin Trudeau called Saturday for caution and expressed concern about loosening lockdown measures in Montreal, the epicenter of Canada's coronavirus outbreak. While several Canadian provinces, including Quebec, are preparing reopening measures and a gradual revival of their economies, Trudeau stressed prudence and said that the country is not yet out of danger. Quebec is the worst-hit province in Canada, with more than half of both the country's 67,000 cases of coronavirus and 4,700 deaths.





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Cell-specific expression of the transcriptional regulator RHAMM provides a timing mechanism that controls appropriate wound re-epithelialization [Glycobiology and Extracellular Matrices]

Prevention of aberrant cutaneous wound repair and appropriate regeneration of an intact and functional integument require the coordinated timing of fibroblast and keratinocyte migration. Here, we identified a mechanism whereby opposing cell-specific motogenic functions of a multifunctional intracellular and extracellular protein, the receptor for hyaluronan-mediated motility (RHAMM), coordinates fibroblast and keratinocyte migration speed and ensures appropriate timing of excisional wound closure. We found that, unlike in WT mice, in Rhamm-null mice, keratinocyte migration initiates prematurely in the excisional wounds, resulting in wounds that have re-surfaced before the formation of normal granulation tissue, leading to a defective epidermal architecture. We also noted aberrant keratinocyte and fibroblast migration in the Rhamm-null mice, indicating that RHAMM suppresses keratinocyte motility but increases fibroblast motility. This cell context–dependent effect resulted from cell-specific regulation of extracellular signal-regulated kinase 1/2 (ERK1/2) activation and expression of a RHAMM target gene encoding matrix metalloprotease 9 (MMP-9). In fibroblasts, RHAMM promoted ERK1/2 activation and MMP-9 expression, whereas in keratinocytes, RHAMM suppressed these activities. In keratinocytes, loss of RHAMM function or expression promoted epidermal growth factor receptor–regulated MMP-9 expression via ERK1/2, which resulted in cleavage of the ectodomain of the RHAMM partner protein CD44 and thereby increased keratinocyte motility. These results identify RHAMM as a key factor that integrates the timing of wound repair by controlling cell migration.




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Eight Policies to Boost the Economic Contribution of Employment-Based Immigration

Drawing on experiences from Asia, Europe, North America, and the Pacific region, this report presents eight strategies that represent best practices developed by immigrant-receiving countries to increase the economic contributions of immigration.




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Mexican and Central American Immigrants in the United States

Since 1970, the immigrant populations from Mexico and Central America living in the United States have increased significantly: rising by a factor of 20 even as the total U.S. immigrant population increased four-fold over the period. This demographic report examines the age, educational, and workforce characteristics of these immigrants.




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Developing a Road Map for Engaging Diasporas in Development: A Handbook for Policymakers and Practitioners in Home and Host Countries

This practical handbook highlights policies and programs that can magnify the resources, both human and financial, that emigrants and their descendants contribute to development. It gives concrete examples of policies and programs that have been effective, and pulls out both useful lessons and common challenges associated with the topics at hand.




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Making It Work: Lessons in Collaboration on Language Access Contracting

A webinar on language access contracting for federal, state, and local officials, agency administrators, and community stakeholders concerned with the oversight and implementation of language access provision.




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Making It Work: Lessons in Collaboration on Language Access Contracting

A webinar on language access contracting for federal, state, and local officials, agency administrators, and community stakeholders concerned with the oversight and implementation of language access provision.




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Immigrants: Contributors to the Economy or Competitors for American Jobs?

Briefing and discussion of the release of the latest paper by MPI's Labor Markets Initiative: The Impact of Immigrants in Recession and Economic Expansion.




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Immigrants: Contributors to the Economy or Competitors for American Jobs?

Briefing and discussion of the release of the latest paper by MPI's Labor Markets Initiative. Speakers are report author Giovanni Peri, UC Davis Professor of Economics; Ross Eisenbrey, Vice President, Economic Policy Institute; and Demetrios G. Papademetriou, MPI President.




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Genetically engineered 'Magneto' protein remotely controls brain and behaviour

“Badass” new method uses a magnetised protein to activate brain cells rapidly, reversibly, and non-invasively

Researchers in the United States have developed a new method for controlling the brain circuits associated with complex animal behaviours, using genetic engineering to create a magnetised protein that activates specific groups of nerve cells from a distance.

Understanding how the brain generates behaviour is one of the ultimate goals of neuroscience – and one of its most difficult questions. In recent years, researchers have developed a number of methods that enable them to remotely control specified groups of neurons and to probe the workings of neuronal circuits.

Related: Remote control of brain activity with heated nanoparticles

Related: Researchers read and write brain activity with light

Continue reading...




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Nerve terminal nanofilaments control brain signalling

State-of-the-art electron microscopy reveals the large-scale organization of the proteins that regulate neurotransmitter release

This spectacular image – which took the best part of a year to create – shows the fine structure of a nerve terminal at high resolution, revealing, for the very first time, an intricate network of fine filaments that controls the movements of synaptic vesicles.

The brain is soft and wet, with the consistency of a lump of jelly. Yet, it is the most complex and highly organized structure that we know of, containing hundreds of billions of neurons and glial cells, and something on the order of one quadrillion synaptic connections, all of which are arranged in a very specific manner.

Related: 3D model of a nerve terminal in atomic detail | Mo Costandi

Related: Blowing up the brain to reveal its finer details

Continue reading...




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[ Elections ] Open Question : See why Boris Johnson will tell public to ‘stay alert, control the virus and save lives’ ?

https://diazhub.com/news/boris-johnson-will-tell-public-to-stay-alert-control-the-virus-and-save-lives/




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[ Other - Food & Drink ] Open Question : Is there any food not allowed in your country that you want to try?

First, I would love to try Casu marzu and for dessert I am curious about durian. or a drink such as wormwood absinthe.




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An Examination of the Administration's Central American Minors Refugee/Parole Program

Testimony of Doris Meissner, Director of MPI's U.S. Immigration Policy Program, before the Senate Judiciary Committee's Subcommittee on Immigration and the National Interest regarding the Central American Minors Refugee/Parole Program that began in December 2014.




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Singapore: COVID-19 Control Orders Extended to June 1

(May 7, 2020) On April 30, 2020, Singapore’s minister for health made an amendment to the COVID‑19 (Temporary Measures) (Control Order) Regulations 2020 to extend the expiration date of the COVID-19 control orders under the regulations to June 1, 2020. The Control Order Regulations, which had been originally issued on April 7, 2020, under the authorization […]




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Father heartbroken after son refused entry to province

Hossein Arefi had moved to New Brunswick in January and by the end of April had convinced his son to join the family in Moncton. But telling peace officers at the airport the wrong thing when he arrived upended those plans.



  • News/Canada/New Brunswick

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‘Destination Wedding’ book review: The land of contradictions – The New Indian Express

'Destination Wedding' book review: The land of contradictions  The New Indian Express



  • IMC News Feed

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After Vizag gas leak, Centre issues guidelines for restarting industries post-coronavirus lockdown – khabrisala

After Vizag gas leak, Centre issues guidelines for restarting industries post-coronavirus lockdown  khabrisalaGovt issues new guidelines for restarting industries after lockdown  LivemintConsider Week 1 As Trial: Government On Indus...



  • IMC News Feed

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After flip-flops, IndiGo clarifies pay cut for senior employees will be for entire 2020-21 – Moneycontrol

After flip-flops, IndiGo clarifies pay cut for senior employees will be for entire 2020-21  MoneycontrolCovid-19: IndiGo's senior employees to face pay cut up to 25% for entire FY21  LivemintAfter Flip-Flops, IndiGo Announces Pay Cu...



  • IMC News Feed

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Introducing basketball to Mamelodi

Basketball is not played much in South Africa, but OM SportsLink successfully introduces the game to students in Mamelodi, a township outside of Pretoria.




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About OM Russia’s Student Christian Centre

OM Russia’s Student Christian Centre, in partnership with the local Evangelical Church, reaches universities in Novosibirsk. The project leader shares about plans for this year.




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Concentrate on one

Focusing on one person at a time, John uses everyday life as a way to meet people where they are and journey alongside them.




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3 guys, 2 countries, 1 believer

An OM worker shares the gospel with a Syrian in northern Iraq, surprisingly reconnecting with the man months later at his baptism in Sweden.




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Country Life: Rambling, reminiscing – and following the coronavirus code

The paths around Hoolet are hard trodden these days, as the village takes its daily gulp of fresh air. Along hedgerows, down tree-lined avenues, through the woods and by the stream, legions of boots have stomped, marking out time. With almost no rain for six weeks, the lanes are dusty and tracks that were made by tractors, horses and bikes in the February mud have solidified into treacherous ruts.




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Serving God through coffee shops and carpentry

Jose, an Argentinian worker serving in Southeast Asia, tells of how he entered overseas service and what he has seen God do through his not-so-typical ministry.




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Serving God through coffee shops and carpentry

Jose, an Argentinian worker serving in Southeast Asia, tells of how he entered overseas service and what he has seen God do through his not-so-typical ministry.




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The coronavirus seemed to spell doom for flower shops across the country, but a Mother's Day surge from customers missing their moms may offer salvation

Source: www.businessinsider.com - Saturday, May 09, 2020
Mother's Day is the single most important holiday for flower shops, with many businesses relying on strong holiday sales to survive the summertime slowdown in demand for flowers. Thanks to the coronavirus pandemic, spring 2020 got off to an ominous start for florists across the United States. 1-800-Flowers.com, Inc. CEO Chris McCann and BloomNation CEO and cofounder Farbod Shoraka told Business Insider that their florist partners are seeing a major uptick in spending in the run-up to Mother's Day. The National Retail Federation is projecting that flower sales on Mother's Day will increase from $2.01 billion to $2.1 billion in 2020. Despite the good news, there remain major challenges to florists and the flower industry as a whole during COVID-19, including a major downturn for growers and wholesalers, reduced staffing, and even figuring out distribution capabilities. But Society of American Florists CEO Kate Penn told Busines Insider that florists are some of the "resourceful" and scrappy business owners out there: "Come rain, sleet, or social distancing they'll figure out how to get it delivered." Visit Business Insider's homepage for more stories . For flower shops across the United States, Mother's Day is the most important date on the calendar. Millions of Americans setting out to make their moms feel special with a bright bouquet consistently ensure that the second Sunday of May is the biggest holiday in the flower business