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Fragment Finder 2.0: a computing server to identify structurally similar fragments
Journal of Applied Crystallography, 2012Fragment Finder 2.0is a web-based interactive computing server which can be used to retrieve structurally similar protein fragments from 25 and 90% nonredundant data sets. The computing server identifies structurally similar fragments using the protein backbone Cα angles. In addition, the identified fragments can be superimposed using either of the two
Nagarajan, R +4 more
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Fragmentations and the "feeling of goal" in computer-assisted synthesis
Journal of Chemical Information and Computer Sciences, 1992AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Dmitry E. Lushnikov, Nikolai S. Zefirov
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Decomposition and fragmentation principles in computational chemistry
AIP Conference Proceedings, 2015A common approach to the mathematical modeling of various objects and processes is the subdivision of the problem into smaller, (and, as hoped), more easily understandable entities. By modeling these smaller entities, which are often fragments of the whole, and eventually re-combining these smaller fragment models into a model of the whole, one may ...
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Computer models of dynamic fracture and fragmentation
AIP Conference Proceedings, 1994In the defense community, fracture and fragmentation theory and associated computational models are used to produce descriptions of material damage as well as fragment sizes, velocities, and trajectories for fragmenting warheads and back‐of‐the‐armor debris.
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Fragmentation in dissipative collisions: a computer model study
Physica D: Nonlinear Phenomena, 2002Qualitative aspects of multifragmentation in atomic, molecular or nuclear collision processes are studied by means of a simple chain model, i.e., the collision of two chains of particles is analyzed and the possible reaction channels are determined.
W. Kleinig +3 more
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Optimal packet fragmentation and routing in computer networks
Networks, 1997The packet fragmentation problem in computer networks is that of breaking a packet into smaller pieces (fragments) due to packet-size limitations along the packet's route. This is a typical internetworking problem. We show that the commonly used simplistic approach whereby the routing and fragmentation functions operate completely independently is far ...
Raphael Rom, Raphael Rom, Ariel Orda
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Computational mass spectrometry for small-molecule fragmentation
TrAC Trends in Analytical Chemistry, 2014Abstract The identification of small molecules from mass spectrometry (MS) data remains a major challenge in the interpretation of MS data. Computational aspects of identifying small molecules range from searching a reference spectral library to the structural elucidation of an unknown.
Kerstin Scheubert +3 more
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A computational study of the C2 fragmentation energy of C80
Chemical Physics Letters, 2004Abstract Semiempirical (PM3), ab initio (HF/STO-3G) and density functional theory (B3LYP/3-21G) calculations have been performed to investigate the possible fragmentation pathways of the two most stable C 80 isomers, D 2 C 80 and D 5d C 80 .
Gilles H. Peslherbe, Grygoriy Dolgonos
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Fragmentation of β-Silyl Radicals. A Computational Study
Organometallics, 2010β-Fragmentation of β-silyl radical species can be considered as a potent source of silyl radical species that should find useful applications in tin-free radical processes.
Frédéric Castet +5 more
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Computational studies of lithium affinities for zeolitic fragments
Chemical Physics Letters, 2000Abstract In this Letter, we report optimized structures and lithium affinities of a series of anionic zeolitic fragments [H 3 Al(OCH 3 ) x (OSiH 3 ) 1– x − 2T, H 2 Al(OCH 3 ) x (OSiH 3 ) 2– x − 3T, Al(OCH 3 ) x (OSiH 3 ) 4– x − 5T] that mimic the charge sites in polyelectrolytes.
Mark A. Ratner +3 more
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