DelPhi Suite New Developments and Review of Functionalities

DelPhi Suite : New Developments and Review of Functionalities

© 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 40(2019), 28 vom: 30. Okt., Seite 2502-2508
1. Verfasser: Li, Chuan (VerfasserIn)
Weitere Verfasser: Jia, Zhe, Chakravorty, Arghya, Pahari, Swagata, Peng, Yunhui, Basu, Sankar, Koirala, Mahesh, Panday, Shailesh Kumar, Petukh, Marharyta, Li, Lin, Alexov, Emil
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2019
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural DelPhi Poisson-Boltzmann equation computer code parallelization dielectric constant electrostatics
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520 |a 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 
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650 4 |a Research Support, N.I.H., Extramural 
650 4 |a DelPhi 
650 4 |a Poisson-Boltzmann equation 
650 4 |a computer code parallelization 
650 4 |a dielectric constant 
650 4 |a electrostatics 
700 1 |a Jia, Zhe  |e verfasserin  |4 aut 
700 1 |a Chakravorty, Arghya  |e verfasserin  |4 aut 
700 1 |a Pahari, Swagata  |e verfasserin  |4 aut 
700 1 |a Peng, Yunhui  |e verfasserin  |4 aut 
700 1 |a Basu, Sankar  |e verfasserin  |4 aut 
700 1 |a Koirala, Mahesh  |e verfasserin  |4 aut 
700 1 |a Panday, Shailesh Kumar  |e verfasserin  |4 aut 
700 1 |a Petukh, Marharyta  |e verfasserin  |4 aut 
700 1 |a Li, Lin  |e verfasserin  |4 aut 
700 1 |a Alexov, Emil  |e verfasserin  |4 aut 
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