GMXPBSA 2.0: A GROMACS tool to perform MM/PBSA and computational alanine scanning

Computer Physics Communications

Volumn 185, Issue 11, 2014, Pages 2920-2929

  Paissoni, C ^a   Spiliotopoulos, D ^a   Musco, G ^a,c   Spitaleri, A ^a,b  

^a SAN RAFFAELE HOSPITAL   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

Binding free energy; Computational alanine scanning; GROMACS; MM PBSA; Molecular dynamics simulation; Virtual screening

Indexed keywords

AMINO ACIDS; BINDING ENERGY; LIGANDS; MOLECULAR DYNAMICS; PROTEINS; SCANNING; SOLVATION;

BINDING FREE ENERGY; GROMACS; MM/PBSA; MOLECULAR DYNAMICS SIMULATIONS; VIRTUAL SCREENING;

DISTRIBUTED COMPUTER SYSTEMS;

EID: 84906948422     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.06.019     Document Type: Article

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