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Insights into structure and activity of a UDP-GlcNAc 2-epimerase involved in secondary cell wall polymer biosynthesis in Paenibacillus alvei.
- Published in:
- Frontiers in Molecular Biosciences, 2024, p. 1, doi. 10.3389/fmolb.2024.1470989
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- Article
Engineering A‐type Dye‐Decolorizing Peroxidases by Modification of a Conserved Glutamate Residue.
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- ChemBioChem, 2024, v. 25, n. 9, p. 1, doi. 10.1002/cbic.202300872
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- Article
Validierung von molekularen Simulationen: eine Übersicht verschiedener Aspekte.
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- Angewandte Chemie, 2018, v. 130, n. 4, p. 894, doi. 10.1002/ange.201702945
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- Article
Bestimmung von Strukturinformation aus experimentellen Messdaten für Biomoleküle.
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- Angewandte Chemie, 2016, v. 128, n. 52, p. 16222, doi. 10.1002/ange.201601828
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- Article
Computational identification of potential inhibitors targeting cdk1 in colorectal cancer.
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- Frontiers in Chemistry, 2023, p. 1, doi. 10.3389/fchem.2023.1264808
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- Article
Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of N‐methyl‐dopa and N‐methyl‐tyrosine.
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- Journal of Molecular Recognition, 2024, v. 37, n. 2, p. 1, doi. 10.1002/jmr.3068
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- Article
Water in protein hydration and ligand recognition.
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- Journal of Molecular Recognition, 2019, v. 32, n. 12, p. N.PAG, doi. 10.1002/jmr.2810
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- Article
Antibody humanization by molecular dynamics simulations- in-silico guided selection of critical backmutations.
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- Journal of Molecular Recognition, 2016, v. 29, n. 6, p. 266, doi. 10.1002/jmr.2527
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- Article
Selectivity of cytosolic phospholipase A2 type IV toward arachidonyl phospholipids.
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- Journal of Molecular Recognition, 2015, v. 28, n. 7, p. 447, doi. 10.1002/jmr.2462
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- Article
Molecular Simulations to Rationalize Humanized Ab2/3H6 Activity.
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- Australian Journal of Chemistry, 2011, v. 64, n. 7, p. 5, doi. 10.1071/CH10467
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- Article
Validation of Molecular Simulation: An Overview of Issues.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 4, p. 884, doi. 10.1002/anie.201702945
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- Article
Deriving Structural Information from Experimentally Measured Data on Biomolecules.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 52, p. 15990, doi. 10.1002/anie.201601828
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- Article
Molecular Conformations of Di-, Tri-, and Tetra-α-(2→8)-Linked Sialic Acid from NMR Spectroscopy and MD Simulations.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 1, p. 30, doi. 10.3390/ijms21010030
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- Article
Influence of Lytic Polysaccharide Monooxygenase Active Site Segments on Activity and Affinity.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 24, p. 6219, doi. 10.3390/ijms20246219
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- Article
Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 14, p. 3499, doi. 10.3390/ijms20143499
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- Article
Molecular Dynamics Simulation of the Crystallizable Fragment of IgG1--Insights for the Design of Fcabs.
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- International Journal of Molecular Sciences, 2014, v. 15, n. 1, p. 438, doi. 10.3390/ijms15010438
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- Article
CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations.
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- International Journal of Molecular Sciences, 2013, v. 14, n. 12, p. 24514, doi. 10.3390/ijms141224514
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- Article
On the Adsorption Mechanism of Humic Substances on Kaolinite and Their Microscopic Structure.
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- Minerals (2075-163X), 2021, v. 11, n. 10, p. 1138, doi. 10.3390/min11101138
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- Article
Amine Hydration: A United-Atom Force-Field Solution.
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1800, doi. 10.1002/cphc.200400542
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- Article
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 2, p. 1, doi. 10.1007/s00214-014-1600-8
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- Article
Binding free energy, energy and entropy calculations using simple model systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1272-1
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- Article
Molecular dynamics simulations of the auxin-binding protein 1 in complex with indole-3-acetic acid and naphthalen-1-acetic acid.
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- Proteins, 2014, v. 82, n. 10, p. 2744, doi. 10.1002/prot.24639
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- Article
Lipid a from lipopolysaccharide recognition: Structure, dynamics and cooperativity by molecular dynamics simulations.
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- Proteins, 2013, v. 81, n. 4, p. 658, doi. 10.1002/prot.24223
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- Article
Molecular mechanism of allosteric communication in the human PPARα-RXRα heterodimer.
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- Proteins, 2010, v. 78, n. 4, p. 873, doi. 10.1002/prot.22613
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- Article
Structural rationalization of novel drug metabolizing mutants of cytochrome P450 BM3.
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- Proteins, 2008, v. 71, n. 1, p. 336, doi. 10.1002/prot.21697
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- Article
Free energies of binding of polychlorinated biphenyls to the estrogen receptor from a single simulation.
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- Proteins, 2004, v. 54, n. 2, p. 237, doi. 10.1002/prot.10558
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- Article
On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio‐Molecular Systems: Overview and Perspective on Issues.
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- ChemPhysChem, 2021, v. 22, n. 3, p. 264, doi. 10.1002/cphc.202000968
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- Article
Structural Aspects of the O‐glycosylation Linkage in Glycopeptides via MD Simulations and Comparison with NMR Experiments.
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- ChemPhysChem, 2019, v. 20, n. 11, p. 1527, doi. 10.1002/cphc.201900079
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- Article
On using oscillating time-dependent restraints in MD simulation.
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- Journal of Biomolecular NMR, 2007, v. 37, n. 1, p. 1, doi. 10.1007/s10858-006-9081-2
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- Article
Structure-guided glyco-engineering of ACE2 for improved potency as soluble SARS-CoV-2 decoy receptor.
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- eLife, 2022, p. 1, doi. 10.7554/eLife.73641
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- Article
Production of Circularly Permuted Caspase-2 for Affinity Fusion-Tag Removal: Cloning, Expression in Escherichia coli , Purification, and Characterization.
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- Biomolecules (2218-273X), 2020, v. 10, n. 12, p. 1592, doi. 10.3390/biom10121592
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- Article
A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field.
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- European Biophysics Journal, 2003, v. 32, n. 1, p. 67, doi. 10.1007/s00249-002-0269-4
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- Article
Pembrolizumab Induces an Unexpected Conformational Change in the CC′-loop of PD-1.
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- Cancers, 2021, v. 13, n. 1, p. 5, doi. 10.3390/cancers13010005
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- Article
A fast and sensitive activity assay for lytic polysaccharide monooxygenase.
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- Biotechnology for Biofuels, 2018, v. 11, p. 1, doi. 10.1186/s13068-018-1063-6
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- Article
Amino Acid Residues Controlling Domain Interaction and Interdomain Electron Transfer in Cellobiose Dehydrogenase.
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- ChemBioChem, 2023, v. 24, n. 22, p. 1, doi. 10.1002/cbic.202300431
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- Article
Chemical Approach to Biological Safety: Molecular-Level Control of an Integrated Zinc Finger Nuclease.
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- ChemBioChem, 2018, v. 19, n. 1, p. 66, doi. 10.1002/cbic.201700420
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- Article
Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations.
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- Agronomy, 2023, v. 13, n. 4, p. 1044, doi. 10.3390/agronomy13041044
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- Article
Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site.
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- Nucleic Acids Research, 2005, v. 33, n. 2, p. 725, doi. 10.1093/nar/gki195
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- Article
Reaction of pyranose dehydrogenase from Agaricus meleagris with its carbohydrate substrates.
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- FEBS Journal, 2015, v. 282, n. 21, p. 4218, doi. 10.1111/febs.13417
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- Article
Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation.
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- PLoS Computational Biology, 2014, v. 10, n. 12, p. 1, doi. 10.1371/journal.pcbi.1003995
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- Article
A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications.
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- PLoS Computational Biology, 2013, v. 9, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003154
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- Article
On the use of multiple‐time‐step algorithms to save computing effort in molecular dynamics simulations of proteins.
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- Journal of Computational Chemistry, 2021, v. 42, n. 18, p. 1263, doi. 10.1002/jcc.26541
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- Article
The effect of different cutoff schemes in molecular simulations of proteins.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2740, doi. 10.1002/jcc.26426
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- Article
Efficient Calculation of Many Stacking and Pairing Free Energies in DNA from a Few Molecular Dynamics Simulations.
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- Chemistry - A European Journal, 2005, v. 11, n. 15, p. 4340, doi. 10.1002/chem.200401120
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- Article
Biomolekulare Modellierung: Ziele, Probleme, Perspektiven.
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- Angewandte Chemie, 2006, v. 118, n. 25, p. 4168, doi. 10.1002/ange.200502655
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- Article
In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 10, p. 1067, doi. 10.1007/s10822-021-00420-7
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- Article
Design of a colicin E7 based chimeric zinc-finger nuclease.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 8, p. 841, doi. 10.1007/s10822-014-9765-8
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- Article
Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 4, p. 295, doi. 10.1007/s10822-013-9645-7
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- Article
Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids.
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- Antioxidants, 2022, v. 11, n. 6, p. 1096, doi. 10.3390/antiox11061096
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- Article
A contribution of molecular modeling to supramolecular structures in soil organic matter<sup>#</sup>.
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- Journal of Plant Nutrition & Soil Science, 2022, v. 185, n. 1, p. 44, doi. 10.1002/jpln.202100360
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- Article