my.chemeurope.com
With an accout for my.chemeurope.com you can always see everything at a glance – and you can configure your own website and individual newsletter.
With the continuing advances in computational hardware and novel force fields constructed using quantum mechanics, the outlook for non-additive force fields is promising. Our work in the past several years has demonstrated the utility of polarizable force fields, in our hands those based on the charge equilibration formalism, for a broad range of physical and biophysical systems. We have constructed and applied polarizable force fields for small molecules, proteins, lipids, and lipid bilayers and recently have begun work on carbohydrate force fields. The latter area has been relatively untouched by force field developers with particular focus on polarizable, non-additive interaction potential models. In this review of our recent work, we discuss the formalism we have adopted for implementing the charge equilibration method for phase-dependent polarizable force fields, lipid molecules, and small-molecule carbohydrates. We discuss the methodology, related issues, and briefly discuss results from recent applications of such force fields.
| Authors: | Brad A. Bauer, Sandeep Patel | |
| Journal: | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) | |
| Year: | 2012 | |
| DOI: | 10.1007/s00214-012-1153-7 | |
| Publication date: | 02-03-2012 |
Watchlist
This is where you can add this publication to your personal favourites.
Additional Information
Nematicidal activity of essential oils: a review
Plant parasitic nematodes are the most destructive group of plant pathogens worldwide and their control is extremely challenging. Plant Essential oils (EOs) and their constituents have a great potential in nematode control since they can be developed for use as nematicides themselves or can ... more
For over a century, ulcer has been a major cause of morbidity and mortality. Its treatment has progressed from vagotomy to proton pump inhibitors. However, the drugs used produce many adverse effects and are less effective than they ought to be. Therefore, there is a growing interest in alt ... more
Endophytic fungi from medicinal plants: a treasure hunt for bioactive metabolites
Endophytic fungi are ubiquitous organisms found in the plants, residing intercellular or intracellular, at least for a portion of their lives without causing apparent symptoms of infection. Almost all plants are known to harbor endophytes. The choice of the plant to be used for exploring en ... more
Cocktail achieves superconducting boost
Physicists describe how they have synthesized a new material that belongs to the iron-selenide class of superconductors, called LixFe2Se2(NH3)y, in a paper about to be published in EPJ B. The work was carried out by Ernst-Wilhelm Scheidt from the University of Augsburg and colleagues. This ... more
US underestimates costs of carbon pollution and climate change
The U.S. federal government is significantly underestimating the costs of carbon pollution because it is using a faulty analytical model, according to a new study published in the Journal of Environmental Studies and Sciences. A more appropriate accounting of costs would pave the way to cle ... more
Vladimir V. Dmitriev awarded prestigious prize in low temperature physics
Springer advisory board member Vladimir V. Dmitriev, along with fellow scientists Yuriy M. Bunkov and Igor A. Fomin, have been named winners of the 2008 Fritz London Memorial Prize for their discovery and understanding of the "Phase Coherent Spin Precession and Spin Superfluidity of 3He-B." ... more
Über CHEMIE.DE
CHEMIE.DE Information Service GmbH runs specialist scientific internet portals. The secret to our success? We are familiar with what we publish.
Advertising at CHEMIE.DE
Our advertising formats support you in getting your message across to a clearly defined target audience.
© 1997-2013 CHEMIE.DE Information Service GmbH, All rights reserved
Netmeeting
