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Improvements to the APBS biomolecular solvation software suite
dc.contributor.authorJurrus, Elizabeth
dc.contributor.authorEngel, Dave
dc.contributor.authorStar, Keith
dc.contributor.authorMonson, Kyle
dc.contributor.authorBrandi, Juan
dc.contributor.authorFelberg, Lisa E.
dc.contributor.authorBrookes, David H.
dc.contributor.authorWilson, Leighton
dc.contributor.authorChen, Jiahui
dc.contributor.authorLiles, Karina
dc.contributor.authorChun, Minju
dc.contributor.authorLi, Peter
dc.contributor.authorGohara, David W.
dc.contributor.authorDolinsky, Todd
dc.contributor.authorKonecny, Robert
dc.contributor.authorKoes, David R.
dc.contributor.authorNielsen, Jens Erik
dc.contributor.authorHead‐gordon, Teresa
dc.contributor.authorGeng, Weihua
dc.contributor.authorKrasny, Robert
dc.contributor.authorWei, Guo‐wei
dc.contributor.authorHolst, Michael J.
dc.contributor.authorMcCammon, J. Andrew
dc.contributor.authorBaker, Nathan A.
dc.date.accessioned2018-02-05T16:42:19Z
dc.date.available2019-03-01T21:00:18Zen
dc.date.issued2018-01
dc.identifier.citationJurrus, Elizabeth; Engel, Dave; Star, Keith; Monson, Kyle; Brandi, Juan; Felberg, Lisa E.; Brookes, David H.; Wilson, Leighton; Chen, Jiahui; Liles, Karina; Chun, Minju; Li, Peter; Gohara, David W.; Dolinsky, Todd; Konecny, Robert; Koes, David R.; Nielsen, Jens Erik; Head‐gordon, Teresa ; Geng, Weihua; Krasny, Robert; Wei, Guo‐wei ; Holst, Michael J.; McCammon, J. Andrew; Baker, Nathan A. (2018). "Improvements to the APBS biomolecular solvation software suite." Protein Science 27(1): 112-128.
dc.identifier.issn0961-8368
dc.identifier.issn1469-896X
dc.identifier.urihttps://hdl.handle.net/2027.42/141870
dc.description.abstractThe Adaptive Poissonâ Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poissonâ Boltzmann analytical and a semiâ analytical solver, an optimized boundary element solver, a geometryâ based geometric flow solvation model, a graph theoryâ based algorithm for determining pKa values, and an improved webâ based visualization tool for viewing electrostatics.
dc.publisherSpringer
dc.publisherWiley Periodicals, Inc.
dc.subject.othersolvation
dc.subject.othersoftware
dc.subject.otherelectrostatics
dc.subject.othertitration
dc.subject.otherpKa
dc.titleImprovements to the APBS biomolecular solvation software suite
dc.typeArticleen_US
dc.rights.robotsIndexNoFollow
dc.subject.hlbsecondlevelBiological Chemistry
dc.subject.hlbtoplevelHealth Sciences
dc.description.peerreviewedPeer Reviewed
dc.description.bitstreamurlhttps://deepblue.lib.umich.edu/bitstream/2027.42/141870/1/pro3280_am.pdf
dc.description.bitstreamurlhttps://deepblue.lib.umich.edu/bitstream/2027.42/141870/2/pro3280.pdf
dc.description.bitstreamurlhttps://deepblue.lib.umich.edu/bitstream/2027.42/141870/3/pro3280-sup-0001-suppinfo01.pdf
dc.identifier.doi10.1002/pro.3280
dc.identifier.sourceProtein Science
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