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Design of novel ligands of CDP-methylerythritol kinase by mimicking direct protein-protein and solvent-mediated interactions.
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- Journal of Molecular Recognition, 2011, v. 24, n. 1, p. 71, doi. 10.1002/jmr.1024
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- Article
Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 M pro Main Protease Inhibitors.
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- Pharmaceuticals (14248247), 2023, v. 16, n. 4, p. 585, doi. 10.3390/ph16040585
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- Article
α4-α5 Helices on Surface of KRAS Can Accommodate Small Compounds That Increase KRAS Signaling While Inducing CRC Cell Death.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 1, p. 748, doi. 10.3390/ijms24010748
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- Article
Structure-based approach to the design of BakBH3 mimetic peptides with increased helical propensity.
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- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4305, doi. 10.1007/s00894-013-1944-3
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- Article
Predicting binding energies of CDK6 inhibitors in the hit-to-lead process.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 807, doi. 10.1007/s00214-010-0857-9
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- Article
Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 113, doi. 10.1007/s00214-009-0554-8
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- Article
Diphenyl Urea Derivatives as Inhibitors of Transketolase: A Structure-Based Virtual Screening.
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- PLoS ONE, 2012, v. 7, n. 3, p. 1, doi. 10.1371/journal.pone.0032276
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- Article
Reducing CDK4/6-p16<sup>INK4a</sup> interface. Computational alanine scanning of a peptide bound to CDK6 protein.
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- Proteins, 2006, v. 63, n. 4, p. 797, doi. 10.1002/prot.20943
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- Article
Cyclin-dependent kinases 4 and 6 control tumor progression and direct glucose oxidation in the pentose cycle.
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- Metabolomics, 2012, v. 8, n. 3, p. 454, doi. 10.1007/s11306-011-0328-x
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- Article
Protein-protein recognition as a first step towards the inhibition of XIAP and Survivin anti-apoptotic proteins.
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- Journal of Molecular Recognition, 2008, v. 21, n. 3, p. 190, doi. 10.1002/jmr.887
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- Article
Homology modeling of Mycobacterium tuberculosis 2C-methyl-d-erythritol-4-phosphate cytidylyltransferase, the third enzyme in the MEP pathway for isoprenoid biosynthesis.
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- Journal of Molecular Modeling, 2010, v. 16, n. 6, p. 1061, doi. 10.1007/s00894-009-0615-x
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- Article
Mimicking direct protein–protein and solvent-mediated interactions in the CDP-methylerythritol kinase homodimer: a pharmacophore-directed virtual screening approach.
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- Journal of Molecular Modeling, 2009, v. 15, n. 8, p. 997, doi. 10.1007/s00894-009-0458-5
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- Article
Molecular dynamics study of peptide segments of the BH3 domain of the proapoptotic proteins Bak, Bax, Bid and Hrk bound to the Bcl-x<sub>L</sub> and Bcl-2 proteins.
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- Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 1, p. 13, doi. 10.1023/B:JCAM.0000022559.72848.1c
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- Article
A benchmark calculation for the fuzzy c-means clustering algorithm: initial memberships.
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- Journal of Mathematical Chemistry, 2012, v. 50, n. 10, p. 2703, doi. 10.1007/s10910-012-0059-x
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- Article
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model.
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- Polymers (20734360), 2021, v. 13, n. 19, p. 3311, doi. 10.3390/polym13193311
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- Article
On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides.
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- Polymers (20734360), 2021, v. 13, n. 1, p. 99, doi. 10.3390/polym13010099
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- Article
Microwave-Assisted Synthesis of Substituted Pyrrolo[2,3- d]pyrimidines.
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- European Journal of Organic Chemistry, 2014, v. 2014, n. 7, p. 1514, doi. 10.1002/ejoc.201301496
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- Article
Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2246-8
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- Article
Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors.
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- PLoS ONE, 2019, v. 14, n. 3, p. 1, doi. 10.1371/journal.pone.0213217
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- Article
Conformationally Restricted Hydantoin-Based Peptidomimetics as Inhibitors of Caspase-3 with Basic Groups Allowed at the S<sub>3</sub> Enzyme Subsite.
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- ChemMedChem, 2008, v. 3, n. 6, p. 979, doi. 10.1002/cmdc.200800020
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- Article
Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 M pro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 11, p. 6119, doi. 10.3390/ijms25116119
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- Article
Modeling and subtleties of K-Ras and Calmodulin interaction.
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- PLoS Computational Biology, 2018, v. 14, n. 10, p. 1, doi. 10.1371/journal.pcbi.1006552
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- Article