Improved convergence in dual-topology free energy calculations through use of harmonic restraints

Journal of Computational Chemistry

Volumn 19, Issue 11, 1998, Pages 1278-1283

  Axelsen, Paul H ^a   Li, Daohui ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

CHARMM; Free energy perturbation; Molecular dynamics simulation; Molecular mechanics; SHAKE

Indexed keywords

EID: 0000235680     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199808)19:11<1278::AID-JCC7>3.0.CO;2-H     Document Type: Article

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