Global ETD Search
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Showing 1 to 4 of 4 for “"Conformational Searching"”.
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Diamond Energy - A systematic conformation searching method
… Both of these should speed up systematic searching. Test results on alkane showed that Diamond Energy was able to do systematic conformational searching for acyclic alkanes exhaustively, accurately and very fast. The scope of the program’s application was extended beyond acyclic alkanes to …
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Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment
… The prediction method for VCD spectra involves conformational searching at the molecular mechanics level to find stable conformational minima, followed by quantum calculations using density functional theory (DFT) to find the vibrational modes. DFT calculations are performed using the B3LYP and …
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Conformational Studies of Myosin and Actin with Calibrated Resonance Energy Transfer
… energy transfer was employed to study the conformational changes of actomyosin during ATP hydrolysis. To calibrate the technique, the parameters for resonance energy transfer were defined. With conformational searching algorithms to predict probe orientation, the distances measured by …
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Computational predictions and reactivity analyses of organic reactions
… for tackling the challenges of exploring the conformational space, investigating the effect of reaction dynamics and suggesting possible reaction pathways. Chapter 2 focuses on the selective pyridination of 5-methylcytosine. A new reaction mechanism that aligns with the experimental result was …