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relaxed complex scheme (42) 42
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Journal of computer-aided molecular design, ISSN 1573-4951, 2008, Volume 22, Issue 9, pp. 693 - 705
.... The relaxed complex scheme (RCS) is a promising computational methodology that combines the advantages of docking algorithms with dynamic structural information provided by molecular dynamics (MD... 
Ensemble-based docking | W191G cytochrome c peroxidase | Molecular dynamics | Non-redundant ensemble | Virtual screening | Clustering | Relaxed complex method | Protein–ligand binding | Representative ensemble | Chemistry | Physical Chemistry | Docking | Kinetoplastid RNA editing ligase 1 | Animal Anatomy / Morphology / Histology | Computer Applications in Chemistry | Protein-ligand binding | MOLECULAR-DYNAMICS | representative ensemble | TRYPANOSOMA-BRUCEI | relaxed complex method | virtual screening | kinetoplastid RNA editing ligase 1 | ACTIVE-SITE | BIOCHEMISTRY & MOLECULAR BIOLOGY | AUTOMATED DOCKING | molecular dynamics | ensemble-based docking | non-redundant ensemble | docking | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | BIOPHYSICS | EVOLUTIONARY PROFILES | PROTEIN-LIGAND DOCKING | QR FACTORIZATION | BINDING-AFFINITY | protein-ligand binding | clustering | CYTOCHROME-C PEROXIDASE | FREE-ENERGY | Pliability | Carbon-Oxygen Ligases - metabolism | Cytochrome-c Peroxidase - chemistry | RNA Editing | Enzyme Inhibitors - pharmacology | Models, Molecular | Phylogeny | Cytochrome-c Peroxidase - genetics | Computer Simulation | Enzyme Inhibitors - chemistry | Drug Design | Carbon-Oxygen Ligases - chemistry | Ligands | Protein Conformation | Pharmaceutical Preparations | Computer-Aided Design | Cytochrome-c Peroxidase - metabolism | Cytochrome c | Peroxidase | Algorithms | RNA | Ligases | Proteins | Enzymes | Pharmacology | Biophysics | Molecular biology
Journal Article
Journal Article
Proceedings of the National Academy of Sciences, ISSN 0027-8424, 06/2013, Volume 110, Issue 25, pp. 10201 - 10206
Journal Article
Journal of medicinal chemistry, ISSN 0022-2623, 05/2016, Volume 59, Issue 9, pp. 4035 - 4061
Journal Article
Chemical Biology & Drug Design, ISSN 1747-0277, 09/2017, Volume 90, Issue 3, pp. 327 - 344
Staphylococcus aureus is a leading cause of hospital‐acquired infections in the USA and is a major health concern as methicillin‐resistant S. aureus and other... 
protein structure | NMR | molecular docking | transpeptidase | protein–inhibitor complex | SrtA | molecular dynamics | Sortase | Staphylococcus aureus | SOFT-TISSUE INFECTIONS | CHEMISTRY, MEDICINAL | SUBSTRATE COMPLEX | ACTIVE-SITE | BIOCHEMISTRY & MOLECULAR BIOLOGY | SURFACE-PROTEINS | protein-inhibitor complex | GRAM-POSITIVE BACTERIA | CELL-WALL | ACCURATE DOCKING | FORCE-FIELD | RELAXED COMPLEX SCHEME | RECEPTOR FLEXIBILITY | Aminoacyltransferases - antagonists & inhibitors | Staphylococcus aureus - enzymology | Humans | Molecular Conformation | Structure-Activity Relationship | Cell Wall - enzymology | Pyridazines - pharmacology | Cysteine Endopeptidases - metabolism | Anti-Bacterial Agents - chemistry | Enzyme Inhibitors - chemistry | Enzyme Inhibitors - toxicity | Mass Spectrometry | Fluorescence Resonance Energy Transfer | Anti-Bacterial Agents - toxicity | Binding Sites | Bacterial Proteins - antagonists & inhibitors | Cell Survival - drug effects | Catalytic Domain | Magnetic Resonance Spectroscopy | Enzyme Inhibitors - pharmacology | Pyridazines - toxicity | Pyridazines - chemistry | Aminoacyltransferases - metabolism | Bacterial Proteins - metabolism | Anti-Bacterial Agents - pharmacology | Molecular Docking Simulation | HeLa Cells | Kinetics | Staphylococcus aureus - drug effects | Cysteine | Molecular dynamics | Nuclear magnetic resonance spectroscopy | Cross infection | Nosocomial infections | Virulence (Microbiology)
Journal Article