419 results on '"Vergoten, G."'
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2. What Drives Association of α-Helical Peptides in Membrane Domains of Proteins? Role of Hydrophobic Interactions
3. Molecular Dynamics Simulations of Biomembrane Models
4. Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB 4: Effects of concentration
5. Computer simulations of biomolecular structure and dynamics using a vibrational empirical potential energy function
6. Prediction of stabilities phase and elastic properties of Palladium Carbide
7. A new method for calculating non-bonded interactions in molecular dynamics simulations of biomembranes
8. Inclusion of a modified Urey-Bradley type force field in the Charmm program
9. Molecular electromagnetic communications and molecular recognition
10. SPASIBA force field parameters of acrylic acid
11. Theoretical and vibrational spectroscopic analysis of the [formula omitted]stretching mode of cholesteryl alkanoates: The particular case of the cholesteryl acetate
12. Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline: Application to properties determination of an isolated oligomer using molecular dynamics simulations
13. A Density Functional Theory Derived Force Field for Histidine and Tryptophan
14. FTIR AND FT-Raman Spectra of ara-AMP, Assignment of Normal Modes from AB Initio HF/6-31G ** Force Field
15. Conformations of Amylose and Cellulose Oligomers as Studied Using Vibrational Spectroscopies and Molecular Mechanics
16. Molecular Dynamics Simulations of a Hydrated Phospholipid Bilayer with the Force Field Spasiba
17. Resonance Raman Spectra for Purine: Interpretation of the Change in Raman Intensity from the Change in Geometry in the Excited State
18. Vibrational Spectra of Hypoxanthine and 15N- and D-Substituted Analogues Assignment of Modes from AB Initio 3-21G Force Fields
19. Vibrational Spectra of 4-Methylimidazole: Interpretation of Raman Intensities Observed at Resonance and Far from Resonance
20. The Structures and Vibrational Frequencies of a Series of Linear Ethers, Alcohols and Acetals using the Spectroscopic Potential Spasiba
21. Detailed Assessment of Spatial Hydrophobic and Electrostatic Properties of 2D NMR-Derived Models of Neurotoxin II
22. Use of the Density Functional Theory to Include Effects of Electronic Correlations of π Electrons Delocalized Systems into Dynamical Studies of Peptides
23. Changes in the Molecular Dynamics of Peptides Containing Aromatic Moities by Inclusion of the Correlation Effects Generated by Delocalized П Electron Systems
24. Environmental Characteristics of Residues in Proteins UV Resonance Raman Spectroscopy and 3d Molecular Hydrophobicity Potential Approach
25. Resonance Raman Enhancement for Guanine Residue
26. Effects of Solvation on the Ultraviolet Resonance Raman Intensities of PI-Electrons Systems : Application to p-cresol and 1-Methylthymine
27. FP-LMTO investigation of the structural, electronic and magnetic properties of Heusler compounds Ru2CrZ(Ge, Sn, Si)
28. Harmonic dynamics of α- and β-methyl- d-galactopyranoside in the crystalline state
29. Modified UBFF calculations of the α- l-fucopyranose molecule in the crystalline state
30. Molecular Force Field Development for Saccharides Using the Spasiba Spectroscopic Potential. Force Field Parameters for Glucose
31. Harmonic dynamics of β- d-fructopyranose
32. A comparative study by AM1 and PM3 methods on the structure and reactivity of disubstituted carbanion 1,2,4-triazolium ylides
33. NMR spectroscopic and theoretical evidence for the helical structure of the liquid crystal polymer obtained by polycondensation reaction between 3,3-bis(chloromethyl)-oxetane and bisphenol A
34. Synthesis and screening of Oligisaccharides Clusters Targeting Lectins from Pseudomonas aeruginosa
35. Cibler la lectine soluble Leca de Pseudomonas aeruginosa: une approche Drug-discovery sur DDI-microarray
36. A comparative study by AM1, PM3 and ab initio HF/3-21G methods on the structure and reactivity of monosubstituted carbanion 1,2,4-triazolium ylides
37. Conformational searching using the comparative molecular field analysis (CoMFA) method of substituted arene–tricarbonyl–chromium complexes
38. Molecular modelling of ( η6-arene)–Cr(CO) 3 complex systems : The barrier to rotation about the arene–metal bond axis
39. A density functional derived vibrational force field for β-ionone : Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy
40. The SPASIBA force field of aldehydes. Part II: structure and vibrational wavenumbers of ethandial, propenal and 2-methylpropenal
41. The SPASIBA force field of aldehydes. Part I: Structure and vibrational wavenumbers of methanal, ethanal and propanal
42. Molecular modelling of the polysubstitued (η 6-arene)-Cr(CO) 3 complex systems: application to the (η 6-arene)-Cr(CO) 3 systems reactivity
43. Molecular modelling of (η 6-arene)–Cr(CO) 3 complex systems: force field development of the monosubstituted complexes
44. The effect of urea on the structure of water: a molecular dynamics simulation
45. The SPASIBA force field for chondroitin sulfate: A vibrational analysis of D-glucuronic and N-acetyl-D-galactosamine 4-sulfate sodium salts
46. Increasing normal modes analysis accuracy: the SPASIBA spectroscopic force field introduced into the CHARMM program
47. Inhibition of host-pathogen interaction in cystic fibrosis: a new therapeutic approach
48. Etude sur biopuce et modélisation moléculaire de l’influence de l’aglycone aromatique sur les interactions de galactoclusters avec la lectine PA-IL de Pseudomonas aeruginosa
49. Innovative Strategy to Discover Glycoclusters against Pseudomonas Aeruginosa using Glycoarray
50. Study of glycoclusters/lectin interactions on microarray: impact of glycoclusters surface density
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