127 results on '"Vergoten, G."'
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2. Molecular electromagnetic communications and molecular recognition
3. A new method for calculating non-bonded interactions in molecular dynamics simulations of biomembranes
4. SPASIBA force field parameters of acrylic acid
5. A Density Functional Theory Derived Force Field for Histidine and Tryptophan
6. Molecular Dynamics Simulations of Biomembrane Models
7. FTIR AND FT-Raman Spectra of ara-AMP, Assignment of Normal Modes from AB Initio HF/6-31G ** Force Field
8. What Drives Association of α-Helical Peptides in Membrane Domains of Proteins? Role of Hydrophobic Interactions
9. Conformations of Amylose and Cellulose Oligomers as Studied Using Vibrational Spectroscopies and Molecular Mechanics
10. Use of the Density Functional Theory to Include Effects of Electronic Correlations of π Electrons Delocalized Systems into Dynamical Studies of Peptides
11. Molecular Force Field Development for Saccharides Using the Spasiba Spectroscopic Potential. Force Field Parameters for Glucose
12. Detailed Assessment of Spatial Hydrophobic and Electrostatic Properties of 2D NMR-Derived Models of Neurotoxin II
13. The Structures and Vibrational Frequencies of a Series of Linear Ethers, Alcohols and Acetals using the Spectroscopic Potential Spasiba
14. Vibrational Spectra of 4-Methylimidazole: Interpretation of Raman Intensities Observed at Resonance and Far from Resonance
15. Molecular Dynamics Simulations of a Hydrated Phospholipid Bilayer with the Force Field Spasiba
16. Resonance Raman Spectra for Purine: Interpretation of the Change in Raman Intensity from the Change in Geometry in the Excited State
17. Changes in the Molecular Dynamics of Peptides Containing Aromatic Moities by Inclusion of the Correlation Effects Generated by Delocalized П Electron Systems
18. Vibrational Spectra of Hypoxanthine and 15N- and D-Substituted Analogues Assignment of Modes from AB Initio 3-21G Force Fields
19. Environmental Characteristics of Residues in Proteins UV Resonance Raman Spectroscopy and 3d Molecular Hydrophobicity Potential Approach
20. Resonance Raman Enhancement for Guanine Residue
21. Computer simulations of biomolecular structure and dynamics using a vibrational empirical potential energy function
22. Effects of Solvation on the Ultraviolet Resonance Raman Intensities of PI-Electrons Systems
23. Molecular mechanics investigation of some acrylic polymers using SPASIBA force field
24. First principle investigation into hexagonal and cubic structures of Gallium Selenide
25. FP-LMTO investigation of the structural, electronic and magnetic properties of Heusler compounds Ru2CrZ(Ge, Sn, Si)
26. Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration
27. ChemInform Abstract: Comparison of the IR and Raman Vibrational Frequencies and Intensities of Alkanes Using the AMBER and SPASIBA Force Fields. Application to Ethane, and gauche- and trans-n-Butane
28. ChemInform Abstract: The Structures and Vibrational Frequencies of a Series of Linear Alkenes (I)-(VI) Obtained Using the Spectroscopic Potential SPASIBA.
29. Prediction of stabilities phase and elastic properties of Palladium Carbide
30. The Effect of Urea on the Structure of Water: A Molecular Dynamics Simulation
31. PhytAMP: a database dedicated to antimicrobial plant peptides
32. The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
33. The SPASIBA force field for some retinal conformers
34. The SPASIBA Force Field for Chondroitin Sulfate: Vibrational Analysis of d-Glucuronic and N-acetyl-d-Galactosamine 4-Sulfate Sodium Salts
35. Theoretical and vibrational spectroscopic analysis of the stretching mode of cholesteryl alkanoates: The particular case of the cholesteryl acetate
36. Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline
37. Specificity of syn. lectin for -glycopeptides
38. Increasing Normal Modes Analysis Accuracy: The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program
39. Harmonic dynamics of α- and β-methyl-d-galactopyranoside in the crystalline state
40. Modified UBFF calculations of the α-l-fucopyranose molecule in the crystalline state
41. The SPASIBA force field as an essential tool for studying the structure and dynamics of saccharides
42. Harmonic dynamics of β-d-fructopyranose
43. Spectrometric study on the triazolium ylides
44. Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media
45. A comparative study by AM1 and PM3 methods on the structure and reactivity of disubstituted carbanion 1,2,4-triazolium ylides
46. 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
47. 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
48. New nonbonded interactions calculation strategy for rectangular systems. I. Preliminary molecular dynamics study of solvated Na+ ion
49. A density functional derived vibrational force field for β-ionone
50. Determination of force fields for nucleic acid bases. use of the ultraviolet resonance Raman intensities to check the vibrational assignments
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