GMXPBSA 2.1: A GROMACS tool to perform MM/PBSA and computational alanine scanning

Computer Physics Communications

Volumn 186, Issue , 2015, Pages 105-107

  Paissoni, C ^a   Spiliotopoulos, D ^a,c   Musco, G ^a   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

ALUMINUM; AMINO ACIDS; BIOINFORMATICS; BOLTZMANN EQUATION; COMPUTATIONAL CHEMISTRY; DISTRIBUTED COMPUTER SYSTEMS; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; POISSON EQUATION; PROTEINS; SCANNING; SOLVATION;

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

BINDING ENERGY;

EID: 84922238892     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.09.010     Document Type: Article

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