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ISSN 1463-9076, 12/2016, Volume 18, Issue 48, pp. 32847 - 32861
A proteolytic reaction of papain with a simple peptide model substrate N -methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 48, pp. 32847 - 32861
A proteolytic reaction of papain with a simple peptide model substrate N-methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible... 
Cysteine Proteases - chemistry | Models, Molecular | Acetamides | Molecular Dynamics Simulation | Acylation | Papain - chemistry
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 01/2020, Volume 38, Issue 1, pp. 152 - 167
Both coagulation factor XIII-A 2 (FXIII-A 2 ) and tissue transglutaminase (TG2) play distinctive and important roles in homeostasis by crosslinking proteins or... 
calcium binding | FXIII-A2 | tissue transglutaminase | TG2 | molecular dynamics simulation | blood coagulation factor XIII
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 11/2019, pp. 1 - 15
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2006, Volume 2, Issue 3, pp. 815 - 826
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic... 
SCHEME | FIELD | QM/MM METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | SYSTEMS | ATOMS | GEOMETRY OPTIMIZATION | SIMULATIONS | MODEL
Journal Article
Canadian Journal of Physiology and Pharmacology, ISSN 0008-4212, 2018, Volume 96, Issue 7, pp. 676 - 680
Clinical treatment of heart failure is still not fully solved. A novel class of agents, the myosin motor activators, acts directly on cardiac myosin resulting... 
inotropic agents | omécamtiv mécarbil | cytosolique | agents inotropes | myosin activators | omecamtiv mecarbil | récepteur de la ryanodine | activateurs de la myosine | ryanodine receptor | cytosolic Ca
Journal Article
Biophysical Journal, ISSN 0006-3495, 05/2017, Volume 112, Issue 10, pp. 2127 - 2137
Journal Article
Biophysical Journal, ISSN 0006-3495, 05/2017, Volume 112, Issue 10, p. 2127
Ca^sup 2+^ regulates ryanodine receptor's (RyR) activity through an activating and an inhibiting Ca^sup 2+^-binding site located on the cytoplasmic side of the... 
Electric potential | Channel opening | Calcium | Malignant hyperthermia | Probability | Ryanodine receptors | Ions | Experiments | Lipid bilayers | Proteins | Lanthanides | Sensors | Inhibition | Vestibular system | Samarium | Chemical elements | Hyperthermia | Heart diseases | Probes | Binding sites
Journal Article
Journal Article
Journal of biomolecular structure & dynamics, 01/2020, Volume 38, Issue 1, p. 152
Both coagulation factor XIII-A (FXIII-A ) and tissue transglutaminase (TG2) play distinctive and important roles in homeostasis by crosslinking proteins or... 
Journal Article
European Journal of Organic Chemistry, ISSN 1434-193X, 08/2016, Volume 2016, Issue 22, pp. 3884 - 3893
The applicability of the Horner–Wadsworth–Emmons olefination to the introduction of the sulfonatomethyl moiety at the 2‐ and 3‐positions of orthogonally... 
Glycosides | Configuration determination | Carbohydrates | Allylic compounds | Olefination | Conformational analysis | STABILIZED PHOSPHORUS YLIDE | SUBSTITUTION | ANGIOGENESIS | CHEMISTRY, ORGANIC | GROUP MIGRATION | HEPARIN | SIALYL-LEWIS | ANTITHROMBIN-BINDING DOMAIN | REPLACEMENT | PENTASACCHARIDE | SULFONIC-ACID ANALOGS
Journal Article
The FEBS Journal, ISSN 1742-464X, 01/2013, Volume 280, Issue 2, pp. 612 - 626
Protein phosphatase‐1 (PP1) and protein phosphatase‐2A (PP2A) are responsible for the dephosphorylation of the majority of phosphoserine/threonine residues in... 
Ser/Thr‐specific protein phosphatase‐1 and protein phosphatase‐2A | green tea and tannin polyphenols | molecular modeling | surface plasmon resonance | NMR saturation transfer difference | Ser/Thr-specific protein phosphatase-1 and protein phosphatase-2A | Ser | CATALYTIC SUBUNIT | CRYSTAL-STRUCTURE | BIOCHEMISTRY & MOLECULAR BIOLOGY | Thr-specific protein phosphatase-1 and protein phosphatase-2A | KINASE PATHWAYS | BREAST-CANCER CELLS | GREEN TEA | PHASE ARREST | SIGNALING PATHWAY | TRANSFER DIFFERENCE NMR | BLACK TEA POLYPHENOLS | MYOSIN PHOSPHATASE | Surface Plasmon Resonance | Protein Phosphatase 1 - chemistry | Protein Phosphatase 2 - chemistry | Humans | Molecular Conformation | Isoenzymes - chemistry | Dose-Response Relationship, Drug | Isoenzymes - metabolism | Enzyme Inhibitors - chemistry | Hydrolyzable Tannins - chemistry | Hydrolyzable Tannins - pharmacology | Molecular Structure | Catechin - metabolism | Catechin - pharmacology | Protein Structure, Tertiary | Cell Survival - drug effects | Enzyme Inhibitors - metabolism | Magnetic Resonance Spectroscopy | Protein Phosphatase 2 - antagonists & inhibitors | Enzyme Inhibitors - pharmacology | Models, Molecular | Hydrolyzable Tannins - metabolism | Protein Phosphatase 1 - antagonists & inhibitors | Protein Phosphatase 1 - metabolism | Protein Phosphatase 2 - metabolism | Cell Line, Tumor | Protein Binding | Catechin - analogs & derivatives | HeLa Cells | Catechin - chemistry | Isoenzymes - antagonists & inhibitors | Tea - chemistry
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 05/2019, Volume 123, Issue 18, pp. 3887 - 3897
The A subunit of blood coagulation factor XIII belongs to the family of transglutaminase enzymes. Its active form (FXIIIa) catalyzes isopeptide bond formation... 
MOLECULAR-DYNAMICS | CYSTEINE PROTEASE | HADDOCK | STABILIZATION | QM/MM METHODS | CHEMISTRY, PHYSICAL | COAGULATION FACTOR-XIII | STATE | PAPAIN | SIMULATIONS
Journal Article