Extension of the free energy workflow FEW towards implicit solvent/implicit membrane MM-PBSA calculations

Biochimica et Biophysica Acta - General Subjects

Volumn 1850, Issue 5, 2015, Pages 972-982

  Homeyer, Nadine ^a   Gohlke, Holger ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

AMBER; Drug design; Ion channel; Membrane protein; Molecular dynamics simulations

Indexed keywords

ION CHANNEL; PROTEIN M2; PROTEIN M2TM; PROTON; SODIUM ION; SOLVENT; UNCLASSIFIED DRUG; AGENTS AFFECTING WATER, MOLECULE OR ION TRANSPORT; ANTIVIRUS AGENT; LIGAND; M2 PROTEIN, INFLUENZA A VIRUS; MATRIX PROTEIN; SODIUM;

ARTICLE; CALCULATION; COMPUTER PROGRAM; ENERGY; FREE ENERGY; INFLUENZA VIRUS A; INTERMETHOD COMPARISON; LIGAND BINDING; MATHEMATICAL ANALYSIS; MEMBRANE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS POISSON BOLTZMANN SURFACE AREA; NONHUMAN; PRIORITY JOURNAL; PROTEIN BINDING; VALIDITY; ANTAGONISTS AND INHIBITORS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; DRUG DESIGN; ENERGY TRANSFER; MEMBRANE POTENTIAL; METABOLISM; PROTEIN CONFORMATION; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION; VALIDATION STUDY; WORKFLOW;

INFLUENZA A VIRUS;

ANTIVIRAL AGENTS; COMPUTER-AIDED DESIGN; DRUG DESIGN; ENERGY TRANSFER; LIGANDS; MEMBRANE POTENTIALS; MEMBRANE TRANSPORT MODULATORS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; REPRODUCIBILITY OF RESULTS; SODIUM; SOLVENTS; STRUCTURE-ACTIVITY RELATIONSHIP; VIRAL MATRIX PROTEINS; WORKFLOW;

EID: 84923183676     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2014.10.013     Document Type: Article

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