244 results on '"Martí, Sergio"'
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2. Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis.
3. Peptidyl Nitroalkene Inhibitors of Main Protease (Mpro) rationalized by Computational/1 Crystallographic 2 Investigations as Antivirals against SARS-CoV-2
4. Peptidyl Nitroalkene Inhibitors of Main Protease (Mpro) rationalized by Computational/Crystallographic Investigations as Antivirals against SARS-CoV-2
5. Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents
6. Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer’s Disease
7. Computational Modeling of Biological Systems: The LDH Story
8. SPROUT: P2P Routing with Social Networks
9. DHT Routing Using Social Links
10. Dispositivos para la detección y adaptación de luz a peatones
11. Encepados de dos pilotes. Cálculo por el método de bielas y tirantes
12. Encepados de dos pilotes. Cálculo por el método de bielas y tirantes
13. Ligand ranking and virtual screening with the nonempirical MED model
14. Multipoint Molecular Recognition within a Calix[6] Arene Funnel Complex
15. Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations
16. Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations
17. Dispositivos para la detección y adaptación de luz a peatones
18. Clasificación de ligandos y cribado virtual con el modelo de la energía de dispersión y termino multipolar no empírico
19. Molecular mechanism of chorismate mutase activity of promiscuos MbtI
20. Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues
21. A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
22. QMCube (QM 3): An all‐purpose suite for multiscale QM / MM calculations
23. Hybrid Schemes Based on Quantum Mechanics/Molecular Mechanics Simulations
24. Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase
25. Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase
26. Understanding the Directed Evolution of De Novo Retro-Aldolases from QM/MM Studies
27. Improving Catalytic Antibodies by Means of Computational Techniques
28. Authenticity and availability in PIPE networks
29. Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV‑2 Mpro Explored by QM/MM Simulations.
30. Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
31. QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
32. Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
33. QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations.
34. Análisis estructural y solución alternativa a la Torre Castelar de Rafael de la Hoz
35. Proyecto de suministro eléctrico en BT, para un edificio destinado principalmente a viviendas, con locales comerciales y aparcamientos comunitarios
36. Proyecto de suministro eléctrico en BT, para un edificio destinado principalmente a viviendas, con locales comerciales y aparcamientos comunitarios
37. Análisis de la estructura del edificio BBVA de Saenz de Oiza
38. Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study of O-GlcNAcase
39. Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
40. Análisis de la estructura del edificio BBVA de Saenz de Oiza
41. Verificación de software Frame3DD
42. QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)
43. Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
44. Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase
45. Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain-2 Inhibition by the Epoxysuccinate E64
46. Theoretical Study of Primary Reaction of Pseudozyma antarctica Lipase B as the Starting Point To Understand Its Promiscuity
47. Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
48. Verificación de software Frame3DD
49. Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects
50. Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
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