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Simulated Breathing: Application of Molecular Dynamics Simulations to Pulmonary Lung Surfactant.
- Published in:
- Symmetry (20738994), 2021, v. 13, n. 7, p. 1259, doi. 10.3390/sym13071259
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- Article
Multi-Scale Computational Enzymology: Enhancing Our Understanding of Enzymatic Catalysis.
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- International Journal of Molecular Sciences, 2014, v. 15, n. 1, p. 401, doi. 10.3390/ijms15010401
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- Publication type:
- Article
A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums.
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- International Journal of Molecular Sciences, 2012, v. 13, n. 10, p. 12994, doi. 10.3390/ijms131012994
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- Publication type:
- Article
A H2AX–CARP-1 Interaction Regulates Apoptosis Signaling Following DNA Damage.
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- Cancers, 2019, v. 11, n. 2, p. 221, doi. 10.3390/cancers11020221
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- Publication type:
- Article
Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ<sup>1</sup>-pyrroline-5-carboxylate dehydrogenase.
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- Canadian Journal of Chemistry, 2016, v. 94, n. 12, p. 1151, doi. 10.1139/cjc-2016-0286
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- Publication type:
- Article
A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase.
- Published in:
- Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 804, doi. 10.1139/V10-044
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- Publication type:
- Article
Applications and Potential of In Silico Approaches for Psychedelic Chemistry.
- Published in:
- Molecules, 2023, v. 28, n. 16, p. 5966, doi. 10.3390/molecules28165966
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- Publication type:
- Article
The Hydrolysis Rate of Paraoxonase-1 Q and R Isoenzymes: An In Silico Study Based on In Vitro Data.
- Published in:
- Molecules, 2022, v. 27, n. 20, p. 6780, doi. 10.3390/molecules27206780
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- Publication type:
- Article
Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions.
- Published in:
- Advances in Physical Chemistry, 2012, p. 1, doi. 10.1155/2012/867409
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- Publication type:
- Article
A molecular dynamics simulation investigation on the effects of Ser/Cys exchange in the Ser–cisSer–Lys catalytic triad of malonamidase E2.
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- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 585, doi. 10.1139/cjc-2022-0140
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- Publication type:
- Article
Evidence for an Allosteric S-Nitrosoglutathione Binding Site in S-Nitrosoglutathione Reductase (GSNOR).
- Published in:
- Antioxidants, 2019, v. 8, n. 11, p. 545, doi. 10.3390/antiox8110545
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- Publication type:
- Article
Molecular Dynamics Simulations of a Cytochrome P450 from Tepidiphilus thermophilus (P450-TT) Reveal How Its Substrate-Binding Channel Opens.
- Published in:
- Molecules, 2021, v. 26, n. 12, p. 3614, doi. 10.3390/molecules26123614
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- Publication type:
- Article
Exploring the Distinct Binding and Activation Mechanisms for Different CagA Oncoproteins and SHP2 by Molecular Dynamics Simulations.
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- Molecules, 2021, v. 26, n. 4, p. 837, doi. 10.3390/molecules26040837
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- Publication type:
- Article
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M pro Protease.
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- Molecules, 2020, v. 25, n. 21, p. 5172, doi. 10.3390/molecules25215172
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- Publication type:
- Article
Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H.
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- Molecules, 2020, v. 25, n. 18, p. 4158, doi. 10.3390/molecules25184158
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- Publication type:
- Article
The Role of Active-Site Plasticity in Damaged-Nucleotide Recognition by Human Apurinic/Apyrimidinic Endonuclease APE1.
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- Molecules, 2020, v. 25, n. 17, p. 3940, doi. 10.3390/molecules25173940
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- Publication type:
- Article
Simple and Accurate Exchange Energy for Density Functional Theory.
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- Molecules, 2020, v. 25, n. 15, p. 3485, doi. 10.3390/molecules25153485
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- Publication type:
- Article
Bioengineering of Cytochrome P450 OleTJE: How Does Substrate Positioning Affect the Product Distributions?
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- Molecules, 2020, v. 25, n. 11, p. 2675, doi. 10.3390/molecules25112675
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- Article
Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks.
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- Molecules, 2020, v. 25, n. 7, p. 1552, doi. 10.3390/molecules25071552
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- Article
We've Come a Long Way, Baby: Announcing a Special Issue to Commemorate the Publication of Molecule's 20,000th Paper.
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- 2020
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- Publication type:
- Editorial
The Role of Active-Site Residues Phe98, His239, and Arg243 in DNA Binding and in the Catalysis of Human Uracil–DNA Glycosylase SMUG1.
- Published in:
- Molecules, 2019, v. 24, n. 17, p. 3133, doi. 10.3390/molecules24173133
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- Publication type:
- Article
An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds.
- Published in:
- Molecules, 2018, v. 23, n. 12, p. 3323, doi. 10.3390/molecules23123323
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- Publication type:
- Article
Reaction between Indazole and Pd-Bound Isocyanides—A Theoretical Mechanistic Study.
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- Molecules, 2018, v. 23, n. 11, p. 2942, doi. 10.3390/molecules23112942
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- Publication type:
- Article
A Multi-Scale Computational Study on the Mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic).
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- Molecules, 2014, v. 19, n. 10, p. 15735, doi. 10.3390/molecules191015735
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- Publication type:
- Article
A QM/MM-Based Computational Investigation on the Catalytic Mechanism of Saccharopine Reductase.
- Published in:
- Molecules, 2011, v. 16, n. 10, p. 8569, doi. 10.3390/molecules16108569
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- Publication type:
- Article
Fundamentals behind the specificity of Cysteinyl‐tRNA synthetase: MD and QM/MM joint investigations.
- Published in:
- Proteins, 2023, v. 91, n. 3, p. 354, doi. 10.1002/prot.26433
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- Publication type:
- Article
An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: The case of the nonheme iron enzyme 8R-LOX.
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- Journal of Computational Chemistry, 2013, v. 34, n. 2, p. 141, doi. 10.1002/jcc.23114
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- Publication type:
- Article
The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 822, doi. 10.1002/jcc.21661
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- Publication type:
- Article