scholarly journals Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

2019 ◽  
Vol 16 (2) ◽  
pp. 1162-1174 ◽  
Author(s):  
Peter Reinholdt ◽  
Erik Rosendahl Kjellgren ◽  
Casper Steinmann ◽  
Jógvan Magnus Haugaard Olsen
Keyword(s):  
Effective Potential ◽  
Cost Effective ◽  
Polarizable Embedding

scholarly journals Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

2019 ◽  
Author(s):  
Peter Reinholdt ◽  
Erik Kjellgren ◽  
Casper Steinmann ◽  
Jógvan Magnus Haugaard Olsen
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Large Scale ◽  
Computational Cost ◽  
Cost Effective ◽  
Multiscale Approach ◽  
Acceptable Accuracy ◽  
Electric Potentials ◽  
Potential Parameters ◽  
Polarizable Embedding

<div>The fragment-based polarizable embedding model combined with an appropriate electronic-structure method constitutes a highly efficient and accurate multiscale approach for computing spectroscopic properties of a central moiety including effects from its molecular environment through an embedding potential. There is, however, a comparatively high computational overhead associated with the computation of the embedding potential which is derived from first principles calculations on individual fragments of the environment. To reduce the computational cost associated with the calculation of embedding-potential parameters, we developed a set of amino-acid-specific transferable parameters tailored for large-scale polarizable embedding calculations that include proteins. The amino-acid-based parameters are obtained by simultaneously fitting to a set of reference electric potentials based on structures derived from a backbone-dependent rotamer library. The developed cost-effective polarizable protein potential (CP<sup>3</sup>) consists of atom-centered charges and isotropic dipole-dipole polarizabilities of the standard amino acids. In terms of reproduction of electric potentials, the CP<sup>3</sup> is shown to perform consistently and with acceptable accuracy across both small tripeptide test systems and larger proteins. We show, through applications on realistic protein systems, that acceptable accuracy can be obtained by using a pure CP<sup>3</sup> representation of the protein environment, thus altogether omitting the cost associated with the calculation of embedding-potential parameters. High accuracy comparable to the full fragment-based approach can be achieved through a mixed description where the CP<sup>3</sup> is used only to describe amino acids beyond a threshold distance from the central quantum part.</div>

scholarly journals Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

2019 ◽  
Author(s):  
Peter Reinholdt ◽  
Erik Kjellgren ◽  
Casper Steinmann ◽  
Jógvan Magnus Haugaard Olsen
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Large Scale ◽  
Computational Cost ◽  
Cost Effective ◽  
Multiscale Approach ◽  
Acceptable Accuracy ◽  
Electric Potentials ◽  
Potential Parameters ◽  
Polarizable Embedding

<div>The fragment-based polarizable embedding model combined with an appropriate electronic-structure method constitutes a highly efficient and accurate multiscale approach for computing spectroscopic properties of a central moiety including effects from its molecular environment through an embedding potential. There is, however, a comparatively high computational overhead associated with the computation of the embedding potential which is derived from first principles calculations on individual fragments of the environment. To reduce the computational cost associated with the calculation of embedding-potential parameters, we developed a set of amino-acid-specific transferable parameters tailored for large-scale polarizable embedding calculations that include proteins. The amino-acid-based parameters are obtained by simultaneously fitting to a set of reference electric potentials based on structures derived from a backbone-dependent rotamer library. The developed cost-effective polarizable protein potential (CP<sup>3</sup>) consists of atom-centered charges and isotropic dipole-dipole polarizabilities of the standard amino acids. In terms of reproduction of electric potentials, the CP<sup>3</sup> is shown to perform consistently and with acceptable accuracy across both small tripeptide test systems and larger proteins. We show, through applications on realistic protein systems, that acceptable accuracy can be obtained by using a pure CP<sup>3</sup> representation of the protein environment, thus altogether omitting the cost associated with the calculation of embedding-potential parameters. High accuracy comparable to the full fragment-based approach can be achieved through a mixed description where the CP<sup>3</sup> is used only to describe amino acids beyond a threshold distance from the central quantum part.</div>

The application of electron microscopy to diagnosis in gynecologic neoplasms and tumor-like conditions

1984 ◽  
Vol 42 ◽  
pp. 102-105
Author(s):  
Lawrence M. Roth
Keyword(s):  
Electron Microscopy ◽  
Reproductive Tract ◽  
Malignant Tumors ◽  
Frozen Section ◽  
Cost Effective ◽  
Female Reproductive Tract ◽  
Ultrastructural Examination ◽  
Specific Diagnosis ◽  
Potential Value ◽  
Gynecologic Neoplasms

The female reproductive tract may be the site of a wide variety of benign and malignant tumors, as well as non-neoplastic tumor-like conditions, most of which can be diagnosed by light microscopic examination including special stains and more recently immunoperoxidase techniques. Nevertheless there are situations where ultrastructural examination can contribute substantially to an accurate and specific diagnosis. It is my opinion that electron microscopy can be of greatest benefit and is most cost effective when applied in conjunction with other methodologies. Thus, I have developed an approach which has proved useful for me and may have benefit for others. In cases where it is deemed of potential value, glutaraldehyde-fixed material is obtained at the time of frozen section or otherwise at operation. Coordination with the gynecologic oncologist is required in the latter situation. This material is processed and blocked and is available if a future need arises.

The IBM-PC in electron microscopy

1996 ◽  
Vol 54 ◽  
pp. 612-613
Author(s):  
James F. Mancuso
Keyword(s):  
Head Start ◽  
Image Acquisition ◽  
Cost Effective ◽  
Financial Applications ◽  
Number Of Factors ◽  
Instrument Control ◽  
The Cost ◽  
Training And Support ◽  
Control Image ◽  
Ibm Pc

IBM PC compatible computers are widely used in microscopy for applications ranging from control to image acquisition and analysis. The choice of IBM-PC based systems over competing computer platforms can be based on technical merit alone or on a number of factors relating to economics, availability of peripherals, management dictum, or simple personal preference.IBM-PC got a strong “head start” by first dominating clerical, document processing and financial applications. The use of these computers spilled into the laboratory where the DOS based IBM-PC replaced mini-computers. Compared to minicomputer, the PC provided a more for cost-effective platform for applications in numerical analysis, engineering and design, instrument control, image acquisition and image processing. In addition, the sitewide use of a common PC platform could reduce the cost of training and support services relative to cases where many different computer platforms were used. This could be especially true for the microscopists who must use computers in both the laboratory and the office.

A Review of 21 iPad Applications for Augmentative and Alternative Communication Purposes

2012 ◽  
Vol 21 (2) ◽  
pp. 60-71 ◽  
Author(s):  
Ashley Alliano ◽  
Kimberly Herriger ◽  
Anthony D. Koutsoftas ◽  
Theresa E. Bartolotta
Keyword(s):  
Augmentative And Alternative Communication ◽  
Cost Effective ◽  
Alternative Form ◽  
Alternative Communication ◽  
Text To Speech ◽  
Reference Guide ◽  
Expressive Communication ◽  
Communication Needs ◽  
User Friendly ◽  
Ipad Applications

Abstract Using the iPad tablet for Augmentative and Alternative Communication (AAC) purposes can facilitate many communicative needs, is cost-effective, and is socially acceptable. Many individuals with communication difficulties can use iPad applications (apps) to augment communication, provide an alternative form of communication, or target receptive and expressive language goals. In this paper, we will review a collection of iPad apps that can be used to address a variety of receptive and expressive communication needs. Based on recommendations from Gosnell, Costello, and Shane (2011), we describe the features of 21 apps that can serve as a reference guide for speech-language pathologists. We systematically identified 21 apps that use symbols only, symbols and text-to-speech, and text-to-speech only. We provide descriptions of the purpose of each app, along with the following feature descriptions: speech settings, representation, display, feedback features, rate enhancement, access, motor competencies, and cost. In this review, we describe these apps and how individuals with complex communication needs can use them for a variety of communication purposes and to target a variety of treatment goals. We present information in a user-friendly table format that clinicians can use as a reference guide.

Teletinnitus Program at the VA Gulf Coast Veterans Health Care System

2014 ◽  
Vol 4 (1) ◽  
pp. 23-29
Author(s):  
Constance Hilory Tomberlin
Keyword(s):  
Health Care ◽  
Patient Satisfaction ◽  
Patient Care ◽  
Health Care System ◽  
Gulf Coast ◽  
New Technology ◽  
Cost Effective ◽  
Veterans Health ◽  
Potential Benefits ◽  
Care System

There are a multitude of reasons that a teletinnitus program can be beneficial, not only to the patients, but also within the hospital and audiology department. The ability to use technology for the purpose of tinnitus management allows for improved appointment access for all patients, especially those who live at a distance, has been shown to be more cost effective when the patients travel is otherwise monetarily compensated, and allows for multiple patient's to be seen in the same time slots, allowing for greater access to the clinic for the patients wishing to be seen in-house. There is also the patient's excitement in being part of a new technology-based program. The Gulf Coast Veterans Health Care System (GCVHCS) saw the potential benefits of incorporating a teletinnitus program and began implementation in 2013. There were a few hurdles to work through during the beginning organizational process and the initial execution of the program. Since the establishment of the Teletinnitus program, the GCVHCS has seen an enhancement in patient care, reduction in travel compensation, improvement in clinic utilization, clinic availability, the genuine excitement of the use of a new healthcare media amongst staff and patients, and overall patient satisfaction.

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