Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods

Journal article

Peer reviewed

Hiroaki Gouda, Irwin D Kuntz, David A Case and Peter A Kollman

Biopolymers, Vol.68(1), pp.16-34

01/2003

PMID: 12579577

Abstract

molecular mechanics Poisson-Boltzmann surface area (MM-PBSA)

RNA aptamer

theophylline

theophylline analogs

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Title: Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods
Creators: Hiroaki Gouda - University of California, San Francisco
Irwin D Kuntz - University of California, San Francisco
David A Case - Scripps Research Institute
Peter A Kollman - University of California, San Francisco
Publication Details: Biopolymers, Vol.68(1), pp.16-34
Date published: 01/2003
Publisher: Wiley Subscription Services, Inc., A Wiley Company
Number of pages: 19
Academic Unit: Chemistry and Chemical Biology (SAS)
Language: English
Resource Type: Journal article
Identifiers: 991031716216004646