Premium
Challenges in computational organic chemistry
Author(s) -
Bachrach Steven M.
Publication year - 2014
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1185
Subject(s) - biochemical engineering , chemistry , field (mathematics) , computer science , mechanism (biology) , product (mathematics) , nanotechnology , computational chemistry , management science , engineering , materials science , mathematics , epistemology , philosophy , geometry , pure mathematics
Despite tremendous progress over the past four decades, challenges remain in the field of computational organic chemistry. Challenges that are likely to be addressed in the near term include tackling the complexity of large configuration spaces, reactions where dynamic effects dictate product outcomes, design of enzymes to catalyze specific reactions, and the quest for a standard computational method. WIREs Comput Mol Sci 2014, 4:482–487. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis