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Fast generation of plausible molecular conformations is central to molecular modelling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geometric distributions derived from the Cambridge Structural Database, it is possible to create biologically relevant conformations in the majority of cases analysed. The paper compares the performance of the approach with previously published evaluations, and presents some cases where the method fails. The method appears to show significantly improved performance in reproduction of the conformations of structures observed in the Cambridge Structural Database and the Protein Data Bank as compared to other published methods of a similar speed.
This article was published in the following journal.
Name: Journal of chemical information and modeling
Molecular properties depend on molecular structure, so the first step in any computational chemistry investigation is to generate all thermally accessible conformers. Typically it is necessary to make...
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This project aimed to optimize the therapeutic strategy for structural heart disease by choosing optimal treatment, such as,surgical treatment,interventional and surgery combined with inte...
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The study of religion and religious belief, or a particular system or school of religious beliefs and teachings (from online Cambridge Dictionary of American English, 2000 and WordNet: An Electronic Lexical Database, 1997)
Computer programs based on knowledge developed from consultation with experts on a problem, and the processing and/or formalizing of this knowledge using these programs in such a manner that the problems may be solved.
Systems of medicine based on cultural beliefs and practices handed down from generation to generation. The concept includes mystical and magical rituals (SPIRITUAL THERAPIES); PHYTOTHERAPY; and other treatments which may not be explained by modern medicine.
Work consisting of a structured file of information or a set of logically related data stored and retrieved using computer-based means.
An approach, process, or methodology which emphasizes credible evidence and the best available scientific knowledge, judiciously integrated to achieve the best possible outcomes in structural design. For example, the design of a new OUTPATIENT CLINIC might incorporate a review of published research on outpatient clinic design, decisions on similar past projects, along with interviews with staff and consumers.
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