720 results on '"Platts, James A."'
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2. Simulation of uranyl-biomolecule interaction using a cationic dummy atom model
3. How Cu(II) binding affects structure and dynamics of α-synuclein revealed by molecular dynamics simulations
4. From the archives: the origins of a society and a journal for the field of molecular graphics and modelling
5. Luminescent Pt(II) Complexes Using Unsymmetrical Bis(2-pyridylimino)isoindolate Analogues
6. Welcoming Neighbour or Inhospitable Host? Selective Second Metal Binding in 5- and 6-Phospha-Substituted Bpy Ligands
7. Computational study of copper binding to DAHK peptide
8. Can ionic effects induce α-sheet conformation of Peptides?
9. A Continuous-Wave EPR Investigation into the Photochemical Transformations of the Chromium(I) Carbonyl Complex [Cr(CO)4bis(diphenylphosphino)]+ and Reactivity with 1-hexene
10. Computational investigation of copper-mediated conformational changes in α-synuclein dimer
11. Forcefield evaluation and accelerated molecular dynamics simulation of Zn(II) binding to N-terminus of amyloid-β
12. A review of quantum chemical studies of Frustrated Lewis Pairs
13. Probing the structure of Copper(II)-Casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR spectroscopy
14. Theoretical study of copper binding to GHK peptide
15. Molecular dynamics simulations of copper binding to amyloid-β Glu22 mutants
16. A Continuous-Wave EPR Investigation into the Photochemical Transformations of the Chromium(I) Carbonyl Complex [Cr(CO) 4 bis(diphenylphosphino)] + and Reactivity with 1-hexene.
17. The Role of Ethics in the Professional Development, Academic Preparation, and Decision-Making Processes of High School Leaders
18. Prediction of ligand effects in platinum-amyloid-β coordination
19. The inhibitory effects of platinum(II) complexes on amyloid aggregation: a theoretical and experimental approach.
20. Electron Density Analysis of Metal–Metal Bonding in a Ni4 Cluster Featuring Ferromagnetic Exchange
21. Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches
22. Evaluation of implicit solvent models in molecular dynamics simulation of α-Synuclein.
23. Evaluation of implicit solvent models in molecular dynamics simulation of α-Synuclein
24. An investigation of the scope of the 1,7-electrocyclization of α,β:γ,δ-conjugated azomethine ylides
25. Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes
26. Electron Density Analysis of Metal–Metal Bonding in a Ni4 Cluster Featuring Ferromagnetic Exchange.
27. Computational evidence for structural consequences of kiteplatin damage on DNA
28. QM/MM studies of cisplatin complexes with DNA dimer and octamer
29. Synthesis and solution behaviour of stable mono-, di- and trinuclear Pd(II) complexes of 2,5-pyridinedihydroxamic acid: X-ray crystal structure of a novel Pd(II) hydroxamato complex
30. Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach
31. An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization
32. Understanding Hygroscopicity of Theophyllineviaa Novel Cocrystal Polymorph: A Charge Density Study
33. Accelerated Molecular Dynamics to Explore the Binding of Transition Metals to Amyloid-β
34. A regioselective multicomponent protocol for the synthesis of novel bioactive 4-hydroxyquinolin-2(1H)-one grafted monospiropyrrolidine and thiapyrrolizidine hybrids
35. Theoretical prediction of a peptide binding to major histocompatibility complex II
36. Analyzing Hydration Differences in Cocrystal Polymorphs: High-Resolution X-ray Investigation of Caffeine–Glutaric Acid Cocrystals
37. Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids
38. Photochemical Oxidation of Pt(IV)Me3(1,2-diimine) Thiolates to Luminescent Pt(IV) Sulfinates
39. Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes
40. Calculation of lipophilicity for Pt(II) complexes: Experimental comparison of several methods
41. A combined NMR and molecular dynamics simulation study to determine the conformational properties of agonists and antagonists against experimental autoimmune encephalomyelitis
42. QM/MM investigation into binding of square-planar platinum complexes to DNA fragments
43. Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities
44. A hybrid bipy–NHC ligand for the construction of group 11 mixed-metal bimetallic complexes
45. Molecular dynamics simulations of copper binding to N-terminus mutants of amyloid-β
46. Combined document uploaded from Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides
47. Experimental and theoretical charge density distribution in two ternary cobalt(III) complexes of aromatic amino acids
48. Molecular dynamics simulation on the effect of transition metal binding to the N-terminal fragment of amyloid-β
49. Molecular Dynamics Simulations of Copper Binding to N-terminus Mutants of Amyloid-beta
50. Molecular dynamics at the receptor level of immunodominant myelin basic protein epitope 87–99 implicated in multiple sclerosis and its antagonists altered peptide ligands: Triggering of immune response
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