Document Detail

Tunable, mixed-resolution modeling using library-based Monte Carlo and graphics processing units.
MedLine Citation:
PMID:  23162384     Owner:  NLM     Status:  Publisher    
Building on our recently introduced library-based Monte Carlo (LBMC) approach, we describe a flexible protocol for mixed coarse-grained (CG)/all-atom (AA) simulation of proteins and ligands. In the present implementation of LBMC, protein side chain configurations are pre-calculated and stored in libraries, while bonded interactions along the backbone are treated explicitly. Because the AA side chain coordinates are maintained at minimal run-time cost, arbitrary sites and interaction terms can be turned on to create mixed-resolution models. For example, an AA region of interest such as a binding site can be coupled to a CG model for the rest of the protein. We have additionally developed a hybrid implementation of the generalized Born/surface area (GBSA) implicit solvent model suitable for mixed-resolution models, which in turn was ported to a graphics processing unit (GPU) for faster calculation. The new software was applied to study two systems: (i) the behavior of spin labels on the B1 domain of protein G (GB1) and (ii) docking of randomly initialized estradiol configurations to the ligand binding domain of the estrogen receptor (ERα). The performance of the GPU version of the code was also benchmarked in a number of additional systems.
Artem B Mamonov; Steven Lettieri; Ying Ding; Jessica L Sarver; Rohith Palli; Timothy F Cunningham; Sunil Saxena; Daniel M Zuckerman
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-6-15
Journal Detail:
Title:  Journal of chemical theory and computation     Volume:  8     ISSN:  1549-9626     ISO Abbreviation:  J Chem Theory Comput     Publication Date:  2012 Aug 
Date Detail:
Created Date:  2012-11-19     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101232704     Medline TA:  J Chem Theory Comput     Country:  -    
Other Details:
Languages:  ENG     Pagination:  2921-2929     Citation Subset:  -    
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