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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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Lockdown: Air India flight brings home 239 Indians from UK

An Air India flight landed here from London at 1.30 am on Sunday carrying 239 Indians from the UK who were stranded there due to suspension of commer




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AP asks LIC to settle pending claims of unorganised workers

‘Inordinate delay’ affecting those hit by Covid-19, says CM




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India needs ‘whole-of-govt approach’ to confront strategic uncertainties: Army Chief

The time has come for India to adopt a “whole-of-government approach” in decisively confronting the “strategic uncertainties” looming on its horizon a




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India’s coal production to clock record 700 million tonnes in FY21: Coal Secretary

Coal Secretary Anil Jain said FY20 coal production was lower than the target of 660 million tonnes because of flooding of a key coal mine.




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Pause in global college admissions is a chance for India to reverse its student exodus

Convincing migrating students to stay with domestic options post-Covid will require sweeping reforms in the education system




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From May 12, Indian Railways to resume select passenger train services

Railways will start online reservation for special trains with effect from 4 pm on May 11




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The Covid challenge to Indian school education: Reform or perish

Reluctant schools and teachers have been forced to adapt to e-learning




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Air India ready to fly Indian seafarers overseas to join ships

But, logistic issues could torpedo the plan




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India must now help its people back to work

Fiscal constraints should be put aside to support the country through Covid-19




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National Institute of Virology develops 1st indigenous antibody detection kit for COVID: Harsh Vardhan

"National Institute of Virology, Pune, has successfully developed the 1st indigenous anti-SARS-CoV-2 human IgG ELISA test kit for antibody detection of COVID-19," the minister said in one of a series of tweets. "This robust test will play a critical role in surveillance of proportion of population exposed to SARSCoV2 infection," he said.




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India-China face-off in north Sikkim, troops from both sides reportedly injured

News reports suggest that a total of 150 soldiers were involved in the face-off that allegedly took place a few days back.




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Mission Sagar: India's helping hand across Indian Ocean during COVID-19 crisis

This deployment is in line with India's role as the first responder in the region.




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Hockey legend Balbir Singh Sr hospitalised in critical condition






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The Daring Story of a Pilot Who Didn't Let a Thing Like "Missing a Landing Gear" Stop Him







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Tree-bark thickness indicates fire-resistance in a hotter future

A Princeton University-led study has found that trees worldwide develop thicker bark when they live in fire-prone areas. The findings suggest that bark thickness could help predict which forests and savannas will survive a warmer climate in which wildfires are expected to increase in frequency.




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U.S.-Mexico Border 2020 Program Announces Available Funding for Public Health and Environmental Projects

SAN DIEGO – Today, the U.S. Environmental Protection Agency (EPA), in coordination with the North American Development Bank (NADB), released a Request for Proposals (RFP) through the Border 2020 Program.




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EPA Announces $1.5 Million in Funding to Reduce Emissions From Diesel Engines in Four Midwest States

Environmental News FOR IMMEDIATE RELEASE




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EPA and Indiana Announce Indianapolis, Muncie, Lake and Porter Counties Now Meet Federal Air Quality Standards

WASHINGTON (April 28, 2020) —  Today, the U.S. Environmental Protection Agency (EPA) and State of Indiana announced that recent air monitoring data show the city of Indianapolis, and the areas of Muncie, Lake and Porter counties are meeting federal air quality standards.




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EPA Honors University of Texas Health Science Center at Tyler for Outstanding Community Asthma Care Program

DALLAS – (May 1, 2020) In celebration of Asthma Awareness Month, the U.S.




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Andre Harrell, Founding Father Of Hip-Hop Soul, Dead At 59

Andre Harrell, a record executive who shepherded the careers of Mary J. Blige and Sean "Diddy" Combs and combined the sounds of R&B and hip-hop with his label, Uptown Records, has died.




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2018's best Indiana college football matchups

Games involving Notre Dame, Purdue and Indiana could have a lot at stake this season.

      




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IndyStar sports app: The best coverage of your favorite Indiana teams, all in one place

Now you can read all of IndyStar's sports content in one place with our free INSports app.

       




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From Notre Dame to the Monon Bell: Ranking Indiana's top 50 college football games in 2018

From Notre Dame to the Monon Bell. We rank Indiana's top 50 college football games in 2018.

       




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Police investigate death on Indianapolis' near northeast side

Indianapolis Metropolitan Police Department are on the scene in the area of East 32nd Street and Baltimore Avenue.

       




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Police investigate death on Indianapolis' near northeast side

Indianapolis Metropolitan Police Department are on the scene in the area of East 32nd Street and Baltimore Avenue.

       






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Sorry Indianapolis, You're No Longer the Sole Location Offering TSA PreCheck Enrollment Background Checks

Filed under: ,

Getty
Two weeks ago, the Transportation Security Administration announced that it would began allowing travelers to apply for its PreCheck program, "an expedited screening process" through airport security.

Curiously though, the only airport in the country where travelers could complete the program's required background interview was Indianapolis International Airport. That changed today when TSA opened three enrollment centers in the Washington, DC area. Interestingly, none of them are at DC-area airports. Nor are any of them in DC itself.

Continue reading Sorry Indianapolis, You're No Longer the Sole Location Offering TSA PreCheck Enrollment Background Checks

Sorry Indianapolis, You're No Longer the Sole Location Offering TSA PreCheck Enrollment Background Checks originally appeared on Gadling on Mon, 16 Dec 2013 15:07:00 EST. Please see our terms for use of feeds.

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US and India: The Best is (Still) Yet to Come

27 January 2015

Xenia Wickett
Former Head, US and the Americas Programme; Former Dean, The Queen Elizabeth II Academy for Leadership in International Affairs
The US-India relationship is full of potential, but until there is a sustained commitment from the countries’ leaders, it will remain largely unrealized.

20150127ObamaModi.jpg

Indian Prime Minister Narendra Modi and US President Barack Obama leave after speaking during the India-US Business Summit in New Delhi on 26 January 2015. Photo by Getty Images.

On 26 January, President Barack Obama joined Prime Minister Narendra Modi as his guest at India’s Republic Day, in a reflection of the huge potential in the US-India relationship. The trip makes Obama the first US president to visit India twice while in office, and comes on the heels of Modi’s visit to Washington last autumn. Nevertheless, the heavily touted ‘transformation’ in bilateral affairs that these summits are supposed to herald is unlikely to materialize soon. Continued, active and deliberate effort by the two leaders could allow the relationship to jump forward, but given competing priorities, this moment seems destined to pass without the major advances many believe are possible.

Since the 2005 breakthrough nuclear deal which brought India into the non-proliferation tent, the opportunities in the bilateral relationship have been loudly extolled. Notably, the countries lack historical closeness − during the Cold War, India led the Non-Aligned Movement but leaned towards the Soviet Union. This means that there is ample opportunity to progress in a number of key areas – but also is indicative of the challenges.

Democracy

It is often said that India is the largest democracy and the United States the oldest. President George W. Bush saw India as a valuable partner in promoting democracy around the region and the world. India’s loud, raucous political system should be a good example of a vibrant democracy. However, India, like China, holds strongly to the primacy of sovereignty and as such has no wish to lead others to build new political systems or to impose them.

Economics and trade

India has a middle class that is, by some counts, larger than the entire US population. However, India’s regulatory system is complex, and its legal architecture slow and unpredictable. After recent Indian decisions such as the 2012 case where retroactive taxes were imposed on Vodafone, American businesses have been extremely wary. Tensions at a governmental level were also raised in America after India collapsed the WTO negotiations last July.

Security

Major strides have been taken in military cooperation, and there is space for more.  During Obama’s visit, the two leaders revitalized their Defence Framework, building on a 2005 agreement and subsequent progress led by then-US deputy secretary of defense Ash Carter. Carter’s likely confirmation as secretary of defense in the coming weeks is probably the brightest spot for the future bilateral agenda. But Indian acquisition processes do not align well with their American equivalents.  And the US is resistant to providing blueprints to technology, which the Indians want, preferring to build at home and sell the equipment on. These misalignments make progress in this area difficult.

Geopolitics

India wants to be considered a regional and global power, and America would dearly like to have India onside, particularly in light of China’s occasional muscle flexing. However, as illustrated by its uncritical stance towards Russia’s annexation of Crimea and its abstention from the 2011 UN Security Council resolution authorizing military action in Libya, India’s view on sovereignty and its historical non-aligned positioning mean that it too often fails to back up the US on divisive issues.

Environment

The environmental debates between India (as a representative of the developing world) and the US (representing the developed) have often been acrimonious, as the two sides take opposing views on where the principal responsibility lies in ensuring growth while limiting the environmental fallout. There are however opportunities in this arena to advance together through technology cooperation. India is the third-largest emitter of greenhouse gases (behind China and the US) and has significant and growing energy demands as it works to bring its people out of poverty. If the US and India could find a compromise similar to the recent agreement between the US and China, the impact could be significant both in environmental terms and in the demonstration effect to others.

Unrealized potential

Most of these issues are central to President Obama’s legacy and integral to Modi’s goals of restoring growth to India and putting it at the centre of global geopolitics. They should dovetail well with both leaders’ agendas. But in each case, the challenges, including the institutional bureaucracies, are preventing real breakthroughs.

If this bilateral relationship is to be transformed, Obama and Modi need to not just push their systems, but exert sustained pressure on them to overcome the long-standing obstacles. Unfortunately, given other agendas and historical legacies of distrust, such ongoing attention is unlikely. More likely, the relationship will continue to move ahead, but the huge potential will for now remain unrealized.

To comment on this article, please contact Chatham House Feedback




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India Under Modi: A Superpower in the Making?

Members Event

30 June 2016 - 1:00pm to 2:00pm

Chatham House London, UK

Event participants

Dr Mukulika Banerjee, Director, South Asia Centre, London School of Economics
Nandan Nilekani, Co-founder and Chairman, EkStep; Chairman, Unique Identification Authority of India (UIAI) (2009-14)
Dr Gareth Price, Senior Research Fellow, Asia Programme, Chatham House
Mihir Swarup Sharma, India Columnist, Bloomberg View; Senior Fellow, Observer Research Foundation, New Delhi
Chair: James Crabtree, Contributing Editor, Financial Times; Senior Visiting Fellow, Lee Kuan Yew School of Public Policy

On the surface, the Indian economy is performing well, and the popularity of Narendra Modi, the prime minister elected on the promise of liberalizing reform two years ago, is holding up. Christine Lagarde, the managing director of the International Monetary Fund (IMF), has referred to India as a ‘bright spot’ in the slowing global economy. According to them, growth equalled China’s last year at 7.3% and has now taken the lead as the world’s fastest growing economy. Yet some joke that India’s prospects look brighter the farther away you are.

The panel will reflect on Modi’s two years in power and discuss what they think the government got wrong and what they got right. They will question whether India’s resurgence can be sustained into the future, and discuss what this actually means for the prospects of India’s 1.3 billion people, as well as the balance of power in Asia and beyond.

This event is organized in association with the Lee Kuan Yew School of Public Policy at the National University of Singapore.

Members Events Team




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Review article: Understanding change and continuity in India’s foreign policy

6 January 2017 , Volume 93, Number 1

Aseema Sinha

The field of Indian foreign policy is rich and wide ranging, offering new empirical material across a broad array of topics and relationships. This article reviews three recent books on the subject, with an eye towards evaluating change amid continuity in the pursuit of Indian foreign policy. This scholarship calls out for a new paradigm to understand India’s changing position and actions at global, regional and domestic levels. I argue that Indian foreign policy can and should be seen through the prism of an open border, interdependence framework, wherein both the domestic and global levels are analysed in a linked manner. While the literature surveyed here does not yet offer a new paradigm, some common findings suggest the need for new approaches. We also need to find and use new sources of data and seek ways to measure institutional effects in foreign policy. The task of measurement and theoretical modelling is made more challenging by the need to theorize the linkages across levels and to measure foreign policy variables in different countries simultaneously.




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Help with finding Ecommerce awards




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Nepal protests new Indian road through disputed territory

Nepal protested India's inauguration of a new road to China that passes through territory claimed by Kathmandu on Saturday, with police arresting dozens demonstrating close to India's embassy. Indian defence minister Rajnath Singh on Friday inaugurated via video link the 80-kilometre (50 miles) long road from Ghatiabagarh in northern Uttarakhand state to the Lipu Lekh pass high in the Himalaya. The pass is claimed by Nepal based on an 1816 treaty that defines its western border with India.





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Processivity of dextransucrases synthesizing very-high-molar-mass dextran is mediated by sugar-binding pockets in domain V [Glycobiology and Extracellular Matrices]

The dextransucrase DSR-OK from the Gram-positive bacterium Oenococcus kitaharae DSM17330 produces a dextran of the highest molar mass reported to date (∼109 g/mol). In this study, we selected a recombinant form, DSR-OKΔ1, to identify molecular determinants involved in the sugar polymerization mechanism and that confer its ability to produce a very-high-molar-mass polymer. In domain V of DSR-OK, we identified seven putative sugar-binding pockets characteristic of glycoside hydrolase 70 (GH70) glucansucrases that are known to be involved in glucan binding. We investigated their role in polymer synthesis through several approaches, including monitoring of dextran synthesis, affinity assays, sugar binding pocket deletions, site-directed mutagenesis, and construction of chimeric enzymes. Substitution of only two stacking aromatic residues in two consecutive sugar-binding pockets (variant DSR-OKΔ1-Y1162A-F1228A) induced quasi-complete loss of very-high-molar-mass dextran synthesis, resulting in production of only 10–13 kg/mol polymers. Moreover, the double mutation completely switched the semiprocessive mode of DSR-OKΔ1 toward a distributive one, highlighting the strong influence of these pockets on enzyme processivity. Finally, the position of each pocket relative to the active site also appeared to be important for polymer elongation. We propose that sugar-binding pockets spatially closer to the catalytic domain play a major role in the control of processivity. A deep structural characterization, if possible with large-molar-mass sugar ligands, would allow confirming this hypothesis.




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US drug costs are rising faster than overall health spending, officials report




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Immigration and Competitiveness: Responding to Global Challenges in the European Union and United States

Showcasing joint research by MPI and the European University Institute and funded by the European Commission, this event featured discussion on some of the most promising reform proposals on both sides of the Atlantic. Speakers discuss the project’s comparative research, which draws on MPI’s longstanding experience advising European and North American governments on immigration.




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Communicating More for Less: Using Translation and Interpretation Technology to Serve Limited English Proficient Individuals

This report provides an overview of several commonly used translation and interpretation technologies. It aims to assist language access practitioners in understanding and identifying which systems would best meet their agency’s language access needs.




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Limited English Proficient Individuals in the United States: Number, Share, Growth, and Linguistic Diversity

The number of U.S. residents deemed Limited English Proficient (LEP) has increased substantially in recent decades, consistent with the growth of the U.S. foreign-born population. This brief offers analysis on the number, share, growth, and linguistic diversity of LEP individuals in the United States from 1990 to 2010 at the national, state, and metropolitan-area levels.




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Immigrants in a Changing Labor Market: Responding to Economic Needs

This volume, which brings together research by leading economists and labor market specialists, examines the role immigrants play in the U.S. workforce, how they fare in good and bad economic times, and the effects they have on native-born workers and the labor sectors in which they are engaged. The book traces the powerful economic forces at play in today’s globalized world and includes policy prescriptions for making the American immigration system more responsive to labor market needs.




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Moving Up or Standing Still? Access to Middle-Skilled Work for Newly Arrived Migrants in the European Union

The global economic crisis and changing migration patterns in Europe bring up questions about how well immigrants are able to find employment and progress into better jobs over time. This overview report caps a series of six country case studies evaluating the employment outcomes for foreign-born workers during their first decade in the Czech Republic, France, Germany, Spain, Sweden, and the United Kingdom.




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Cross-Cutting Needs and Opportunities: Language Access, Funding, Multi-Level Partnerships, and Planning for the Long Term

Part of a series exploring issues likely to be addressed by the new National Integration Plan, this webinar, with perspectives from the cities of New York and Seattle and others delves into possible recommendations on federal coordination of local government immigrant integration initiatives, including language access. 




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Cross-Cutting Needs and Opportunities: Language Access, Funding, Multi-Level Partnerships, and Planning for the Long Term

Part of a series exploring issues likely to be addressed by the new National Integration Plan, this webinar, with perspectives from the cities of New York and Seattle and others examines possible recommendations on federal coordination of local government immigrant integration initiatives, including language access. 




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Edmonton police campus project needs new roof, $8M more funding: city report

The leaky roof on the Edmonton police campus facility needs to be replaced, adding $8 million to an already delayed and over-budget project, according to a report headed before city councillors on Monday. 



  • News/Canada/Edmonton

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Winnipeg group gives free bikes to Indigenous students in need of transportation

A new program is giving bicycles to Indigenous youth who move to Winnipeg for school to help them get around the city as they pursue their studies.