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Title: Investigation of Carbohydrate Recognition via Computer Simulation

Carbohydrate recognition by proteins, such as lectins and other (bio)molecules, can be essential for many biological functions. Interest has arisen due to potential protein and drug design and future bioengineering applications. A quantitative measurement of carbohydrate-protein interaction is thus important for the full characterization of sugar recognition. Here, we focus on the aspect of utilizing computer simulations and biophysical models to evaluate the strength and specificity of carbohydrate recognition in this review. With increasing computational resources, better algorithms and refined modeling parameters, using state-of-the-art supercomputers to calculate the strength of the interaction between molecules has become increasingly mainstream. We review the current state of this technique and its successful applications for studying protein-sugar interactions in recent years.
 [1] ;  [1] ;  [2] ;  [1]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
AC05-00OR22725; SC0001090; 52616-DNI6
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 20; Journal Issue: 5; Journal ID: ISSN 1420-3049
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); American Chemical Society Petroleum Research Fund; National Science Foundation (NSF)
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING protein-carbohydrate interaction; binding free energy; molecular dynamics simulation; lectin