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TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets.
- Published in:
- Frontiers in Immunology, 2024, p. 1, doi. 10.3389/fimmu.2024.1426173
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- Publication type:
- Article
In and Out of Place: Civilizational Interaction and the Making of Australia in Oceania and Asia.
- Published in:
- Comparative Civilizations Review, 2019, n. 80, p. 37
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- Publication type:
- Article
Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
- Published in:
- Angewandte Chemie, 2016, v. 128, n. 16, p. 5008, doi. 10.1002/ange.201509989
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- Publication type:
- Article
Patterns in interactions of variably acetylated xylans with hydrophobic cellulose surfaces.
- Published in:
- Cellulose, 2023, v. 30, n. 18, p. 11323, doi. 10.1007/s10570-023-05584-z
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- Publication type:
- Article
Encounters and Engagement in the Civilizational Analysis of Japan.
- Published in:
- Historická Sociologie, 2021, n. 2, p. 31, doi. 10.14712/23363525.2021.16
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- Publication type:
- Article
How Well Does Charge Reparametrisation Account for Solvent Screening in Molecular Mechanics Calculations? The Example of Myosin.
- Published in:
- In Silico Biology, 2003, v. 3, n. 1/2, p. 187
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- Publication type:
- Article
Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina.
- Published in:
- Molecular Informatics, 2023, v. 42, n. 2, p. 1, doi. 10.1002/minf.202200188
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- Publication type:
- Article
Computationally identified novel agonists for GPRC6A.
- Published in:
- PLoS ONE, 2018, v. 13, n. 3, p. 1, doi. 10.1371/journal.pone.0195980
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- Publication type:
- Article
Charge-Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution.
- Published in:
- Angewandte Chemie International Edition, 2008, v. 47, n. 47, p. 9059, doi. 10.1002/anie.200802679
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- Publication type:
- Article
Role of magnesium ions in DNA recognition by the EcoRV restriction endonuclease
- Published in:
- FEBS Letters, 2011, v. 585, n. 17, p. 2739, doi. 10.1016/j.febslet.2011.07.036
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- Publication type:
- Article
Probing the mechanism of cellulosome attachment to the Clostridium thermocellum cell surface: computer simulation of the Type II cohesin–dockerin complex and its variants.
- Published in:
- PEDS: Protein Engineering, Design & Selection, 2010, v. 23, n. 10, p. 759, doi. 10.1093/protein/gzq049
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- Publication type:
- Article
Ensemble docking to difficult targets in early‐stage drug discovery: Methodology and application to fibroblast growth factor 23.
- Published in:
- Chemical Biology & Drug Design, 2018, v. 91, n. 2, p. 491, doi. 10.1111/cbdd.13110
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- Publication type:
- Article
Energy Triplets for Writing Epigenetic Marks: Insights from QM/MM Free-Energy Simulations of Protein Lysine Methyltransferases.
- Published in:
- Chemistry - A European Journal, 2009, v. 15, n. 46, p. 12596, doi. 10.1002/chem.200902297
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- Publication type:
- Article
Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces.
- Published in:
- Cellulose, 2021, v. 28, n. 6, p. 3327, doi. 10.1007/s10570-021-03706-z
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- Publication type:
- Article
Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase.
- Published in:
- Molecules, 2018, v. 23, n. 12, p. 3342, doi. 10.3390/molecules23123342
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- Publication type:
- Article
Biomolecular Structure and Dynamics with Neutrons: The View from Simulation.
- Published in:
- Israel Journal of Chemistry, 2014, v. 54, n. 8/9, p. 1264, doi. 10.1002/ijch.201300137
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- Publication type:
- Article
Water Molecules in Short- and Long-Distance Proton Transfer Steps of Bacteriorhodopsin Proton Pumping.
- Published in:
- Israel Journal of Chemistry, 2009, v. 49, n. 2, p. 155, doi. 10.1560/IJC.49.2.155
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- Publication type:
- Article
Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 3, p. 355, doi. 10.1007/s10822-021-00375-9
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- Publication type:
- Article
Convergence in peptide folding simulation: Multiple trajectories of a potential AIDS pharmacophore.
- Published in:
- Biopolymers, 2003, v. 70, n. 2, p. 121, doi. 10.1002/bip.10401
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- Publication type:
- Article
Dynamic simulation of the mouse prion protein.
- Published in:
- Biopolymers, 2000, v. 54, n. 6, p. 406, doi. 10.1002/1097-0282(200011)54:6<406::AID-BIP50>3.0.CO;2-6
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- Publication type:
- Article
Simulation evidence for experimentally detectable low-temperature vibrational inhomogeneity in a globular protein.
- Published in:
- Biopolymers, 1996, v. 39, n. 3, p. 471, doi. 10.1002/(SICI)1097-0282(199609)39:3<471::AID-BIP18>3.0.CO;2-E
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- Publication type:
- Article
Computer simulations of the flexibility of a series of synthetic cyclic peptide analogues.
- Published in:
- Biopolymers, 1993, v. 33, n. 8, p. 1249, doi. 10.1002/bip.360330811
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- Publication type:
- Article
Lattice vibrations in crystalline L-alanine.
- Published in:
- Biopolymers, 1993, v. 33, n. 5, p. 725, doi. 10.1002/bip.360330502
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- Publication type:
- Article
Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
- Published in:
- Angewandte Chemie International Edition, 2016, v. 55, n. 16, p. 4924, doi. 10.1002/anie.201509989
- By:
- Publication type:
- Article
Protonation-state-Coupled Conformational Dynamics in Reaction Mechanisms of Channel and Pump Rhodopsins.
- Published in:
- Photochemistry & Photobiology, 2017, v. 93, n. 6, p. 1336, doi. 10.1111/php.12790
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- Publication type:
- Article
Building a foundation for structure-based cellulosome design for cellulosic ethanol: Insight into cohesin-dockerin complexation from computer simulation.
- Published in:
- Protein Science: A Publication of the Protein Society, 2009, v. 18, n. 5, p. 949, doi. 10.1002/pro.105
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- Publication type:
- Article
Change in backbone torsion angle distribution on protein folding.
- Published in:
- Protein Science: A Publication of the Protein Society, 2000, v. 9, n. 6, p. 1129
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- Publication type:
- Article
Excluded volume in the configurational distribution of a strongly-denatured protein.
- Published in:
- Protein Science: A Publication of the Protein Society, 1998, v. 7, n. 6, p. 1396, doi. 10.1002/pro.5560070616
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- Publication type:
- Article
'The barrier has to be jumped out with this music': Collaborative creation in an after-school community music programme.
- Published in:
- International Journal of Community Music, 2024, v. 17, n. 2, p. 181, doi. 10.1386/ijcm_00103_1
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- Publication type:
- Article
Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa.
- Published in:
- Biochemical Journal, 2020, v. 477, n. 19, p. 3695, doi. 10.1042/BCJ20200332
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- Publication type:
- Article
Genetic interactions between polycystin-1 and Wwtr1 in osteoblasts define a novel mechanosensing mechanism regulating bone formation in mice.
- Published in:
- Bone Research, 2023, v. 11, n. 1, p. 1, doi. 10.1038/s41413-023-00295-4
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- Publication type:
- Article
Structure of the Mα2-3 toxin α antibody–antigen complex: combination of modelling with functional mapping experimental results.
- Published in:
- Protein Engineering, 2000, v. 13, n. 5, p. 345, doi. 10.1093/protein/13.5.345
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- Publication type:
- Article
Front cover: GPCR6A Is a Molecular Target for the Natural Products Gallate and EGCG in Green Tea.
- Published in:
- Molecular Nutrition & Food Research, 2018, v. 62, n. 8, p. 1, doi. 10.1002/mnfr.201870053
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- Publication type:
- Article
GPCR6A Is a Molecular Target for the Natural Products Gallate and EGCG in Green Tea.
- Published in:
- Molecular Nutrition & Food Research, 2018, v. 62, n. 8, p. 1, doi. 10.1002/mnfr.201700770
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- Publication type:
- Article
Role of Histone Tails in Structural Stability of the Nucleosome.
- Published in:
- PLoS Computational Biology, 2011, v. 7, n. 12, p. 1, doi. 10.1371/journal.pcbi.1002279
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- Publication type:
- Article
Structured Pathway across the Transition State for Peptide Folding Revealed by Molecular Dynamics Simulations.
- Published in:
- PLoS Computational Biology, 2011, v. 7, n. 9, p. 1, doi. 10.1371/journal.pcbi.1002137
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- Publication type:
- Article
Hydrogen-Bond Driven Loop-Closure Kinetics in Unfolded Polypeptide Chains.
- Published in:
- PLoS Computational Biology, 2010, v. 6, n. 1, p. 1, doi. 10.1371/journal.pcbi.1000645
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- Publication type:
- Article
Determination of cellulose crystallinity from powder diffraction diagrams.
- Published in:
- Biopolymers, 2015, v. 103, n. 2, p. 67, doi. 10.1002/bip.22555
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- Publication type:
- Article
Catalytic Mechanism of Cellulose Degradation by a Cellobiohydrolase, CelS.
- Published in:
- PLoS ONE, 2010, v. 5, n. 10, p. 1, doi. 10.1371/journal.pone.0012947
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- Publication type:
- Article
A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 6, p. 528, doi. 10.1002/jcc.26098
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- Publication type:
- Article
The AQUA‐MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 2, p. 147, doi. 10.1002/jcc.26081
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- Publication type:
- Article
VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 25, p. 2212, doi. 10.1002/jcc.23367
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- Publication type:
- Article
Stereoselection in the diels-alderase ribozyme: A molecular dynamics study.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 19, p. 1603, doi. 10.1002/jcc.22993
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- Publication type:
- Article
Force-Field Development and Molecular Dynamics Simulations of Ferrocene-Peptide Conjugates as a Scaffold for Hydrogenase Mimics.
- Published in:
- Chemistry - A European Journal, 2007, v. 13, n. 29, p. 8139, doi. 10.1002/chem.200700358
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- Publication type:
- Article
Catalysis of Ground State cis[Formula: see text] trans Isomerization of Bacteriorhodopsin's Retinal Chromophore by a Hydrogen-Bond Network.
- Published in:
- 2018
- By:
- Publication type:
- journal article
Water pathways in the bacteriorhodopsin proton pump.
- Published in:
- 2011
- By:
- Publication type:
- journal article
Mechanism of a proton pump analyzed with computer simulations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 353, doi. 10.1007/s00214-009-0565-5
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- Publication type:
- Article
Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation.
- Published in:
- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-30509-y
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- Publication type:
- Article
Enabling Grand-Canonical Monte Carlo: Extending the Flexibility of GROMACS Through the GromPy Python Interface Module.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 12, p. 1207, doi. 10.1002/jcc.22947
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- Publication type:
- Article
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1202, doi. 10.1002/jcc.21696
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- Publication type:
- Article