Results 281 to 290 of about 3,429,176 (324)
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Computational chemistry and computer science
The Journal of Physical Chemistry, 1982Two aspects of frontier computer science research and their implications for computational chemistry are described. The first area is that of very large-scale integration (VLSI), a code word for the design and fabrication of integrated circuits with very large numbers of logic devices.
Peter Hibbard +2 more
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Computational Chemistry: The Fate of Current Methods and Future Challenges.
Angewandte Chemie, 2018"Where do we go from here?" is the underlying question regarding the future (perhaps foreseeable) developments in computational chemistry. Although this young discipline has already permeated practically all of chemistry, it is likely to become even more
S. Grimme, P. Schreiner
semanticscholar +1 more source
Computing chemistry on the web
Drug Discovery Today, 2005The development of on-line software tools is changing the way we traditionally perform our analysis in drug design, but will chemoinformatics be forever behind bioinformatics in this development?
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Journal of Chemical Information and Modeling, 2019
Monomers and oligomers of the amyloid-β peptide aggregate to form the fibrils found in the brains of Alzheimer's disease patients. These monomers and oligomers are largely disordered and can interact with transition metal ions, affecting the mechanism ...
B. Strodel, Orkid Coskuner-Weber
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Monomers and oligomers of the amyloid-β peptide aggregate to form the fibrils found in the brains of Alzheimer's disease patients. These monomers and oligomers are largely disordered and can interact with transition metal ions, affecting the mechanism ...
B. Strodel, Orkid Coskuner-Weber
semanticscholar +1 more source
Computational Chemistry on Commodity-Type Computers
Journal of Chemical Information and Computer Sciences, 1998A number of inexpensive computers were benchmarked with the ab initio program Gaussian 94, using both small standard test jobs and larger density functional (DFT) calculations. Several varieties of Pentium (x86) and Alpha CPU based systems were tested. Most of them were running under the open source code operating system Linux.
Marc C. Nicklaus +4 more
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1986
Today, the situation has been reached where, in many cases, the computational chemist can substitute the computing machine for the test tube. Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
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Today, the situation has been reached where, in many cases, the computational chemist can substitute the computing machine for the test tube. Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
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Computers in clinical chemistry
Analytical Chemistry, 1974Ronald H. Laessig, Thomas H. Schwartz
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2015
The expansion of theoretical chemistry and molecular modeling analysis has been assisted by advanced computational platforms. Computers not only can be used to solve complex chemical equations, but also to provide a suitable graphical viewer package to hypothetically visualize simulated operations and their output.
Kunal Roy +2 more
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The expansion of theoretical chemistry and molecular modeling analysis has been assisted by advanced computational platforms. Computers not only can be used to solve complex chemical equations, but also to provide a suitable graphical viewer package to hypothetically visualize simulated operations and their output.
Kunal Roy +2 more
openaire +2 more sources
Blueprint for cancer research: Critical gaps and opportunities
Ca-A Cancer Journal for Clinicians, 2021J Bonilla, C D Booth, D Boscherini
exaly
cclib: A library for package‐independent computational chemistry algorithms
Journal of Computational Chemistry, 2008Noel M. O'Boyle +2 more
semanticscholar +1 more source