scholarly journals Empirical Evaluation of Graph Partitioning Using Spectral Embeddings and Flow

2009 ◽  
pp. 197-208 ◽  
Author(s):  
Kevin J. Lang ◽  
Michael W. Mahoney ◽  
Lorenzo Orecchia
Keyword(s):  
Graph Partitioning ◽  
Empirical Evaluation

Semi-empirical evaluation of Sr-Ar difference potentials

1986 ◽  
Vol 47 (7) ◽  
pp. 1149-1154
Author(s):  
Le Quang Rang ◽  
D. Voslamber
Keyword(s):  
Empirical Evaluation ◽  
Difference Potentials ◽  
Semi Empirical

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

2018 ◽  
Author(s):  
Timothy Newhouse ◽  
Daria E. Kim ◽  
Joshua E. Zweig
Keyword(s):  
Chemical Synthesis ◽  
Total Synthesis ◽  
Small Molecules ◽  
First Principles ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Empirical Evaluation ◽  
Synthetic Strategy ◽  
Catalyzed Reactions ◽  
Enzyme Catalyzed Reactions

The diverse molecular architectures of terpene natural products are assembled by exquisite enzyme-catalyzed reactions. Successful recapitulation of these transformations using chemical synthesis is hard to predict from first principles and therefore challenging to execute. A means of evaluating the feasibility of such chemical reactions would greatly enable the development of concise syntheses of complex small molecules. Herein, we report the computational analysis of the energetic favorability of a key bio-inspired transformation, which we use to inform our synthetic strategy. This approach was applied to synthesize two constituents of the historically challenging indole diterpenoid class, resulting in a concise route to (–)-paspaline A in 9 steps from commercially available materials and the first pathway to and structural confirmation of emindole PB in 13 steps. This work highlights how traditional retrosynthetic design can be augmented with quantum chemical calculations to reveal energetically feasible synthetic disconnections, minimizing time-consuming and expensive empirical evaluation.

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