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DelPhi Suite: New Developments and Review of Functionalities.

ABSTRACT: Electrostatic potential, energies, and forces affect virtually any process in molecular biology, however, computing these quantities is a difficult task due to irregularly shaped macromolecules and the presence of water. Here, we report a new edition of the popular software package DelPhi along with describing its functionalities. The new DelPhi is a C++ object-oriented package supporting various levels of multiprocessing and memory distribution. It is demonstrated that multiprocessing results in significant improvement of computational time. Furthermore, for computations requiring large grid size (large macromolecular assemblages), the approach of memory distribution is shown to reduce the requirement of RAM and thus permitting large-scale modeling to be done on Linux clusters with moderate architecture. The new release comes with new features, whose functionalities and applications are described as well. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.

SUBMITTER: Li C

PROVIDER: S-EPMC6771749 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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DelPhi Suite: New Developments and Review of Functionalities.

Li Chuan C Jia Zhe Z Chakravorty Arghya A Pahari Swagata S Peng Yunhui Y Basu Sankar S Koirala Mahesh M Panday Shailesh Kumar SK Petukh Marharyta M Li Lin L Alexov Emil E

Journal of computational chemistry 20190625 28

Electrostatic potential, energies, and forces affect virtually any process in molecular biology, however, computing these quantities is a difficult task due to irregularly shaped macromolecules and the presence of water. Here, we report a new edition of the popular software package DelPhi along with describing its functionalities. The new DelPhi is a C++ object-oriented package supporting various levels of multiprocessing and memory distribution. It is demonstrated that multiprocessing results i ...[more]

PMID: 31237360

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Project description:BACKGROUND:Patient portals are digital health tools adopted by health care organizations. The portals are generally connected to the electronic health record of the health care organization and offer patients functionalities such as access to the medical record, ability to order repeat prescriptions, make appointments, or message the health care provider. Patient portals may be beneficial for both patients and the health care system. Patient portals can widely differ from one context to another due to the differences in the portal functionalities and capabilities and it is anticipated that outcomes associated with the functionalities also differ. Current systematic reviews report outcomes associated with patient portal uptake but do not explicitly specify the patient portal functionalities. OBJECTIVE:The aim of this systematic review is to synthesize the evidence on health and health care quality outcomes associated with patient portal use among adult (18 years or older) patients. The review research questions are as follows: What kind of health outcomes do tethered?patient portals and patient portal functionalities contribute to in adult patients (18 years or older)? and What kind of health care quality outcomes, including health care utilization outcomes, do tethered?patient portals and patient portal functionalities contribute to in adult patients (18 years or older)? METHODS:The systematic review will be conducted by searching the MEDLINE, EMBASE, and Scopus databases for relevant literature. The review inclusion criteria will be studies about adult patients (18 years or older), studies only about tethered patient portals, and studies with or without a comparator. We will report patient portal-associated health and health care quality outcomes based on the patient portal functionalities. All quantitative primary study types will be included. Risk of bias of included studies will be assessed using the Cochrane Collaboration's tool for assessing risk of bias in randomized trials and the National Heart, Lung, and Blood Institute's quality assessment tools. Data will be synthesized using narrative synthesis and will be reported according to the patient portal functionalities, country, disease, and health care system model. RESULTS:Searches will be conducted in September 2019, and the review is anticipated to be completed by the end of June 2020. CONCLUSIONS:This systematic review will provide an overview of health and health care quality outcomes associated with patient portal use among adult patients, providing detailed information about the functionalities of the portals and their associations with the outcomes. The review could potentially help patient portal evaluation studies by providing insights into outcomes associated with the different functionalities of patient portals. TRIAL REGISTRATION:International Prospective Register of Systematic Reviews (PROSPERO) CRD42019141131; https://www.crd.york.ac.uk/prospero/display_record.php?RecordID=141131. INTERNATIONAL REGISTERED REPORT IDENTIFIER (IRRID):PRR1-10.2196/14975.

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DelPhi Suite: New Developments and Review of Functionalities.

Publications

DelPhi Suite: New Developments and Review of Functionalities.

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