294 results on '"Tavan, Paul"'
Search Results
2. Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force
3. Conformational Dynamics Simulations of Proteins
4. Light-Triggered β-Hairpin Folding and Unfolding
5. Quantum Chemical Normal Mode Analysis for Interpretation of Vibrational Spectra of Biomolecules: State of the Art
6. Population Dynamics on the Basis of Vector Quantization: A Method for Auto-Association and Classification
7. Associative Memories that can form Hypotheses: Phase coded Network Architectures
8. Efficiency of exchange schemes in replica exchange
9. Optimal temperature ladders in replica exchange simulations
10. Anle138b: a novel oligomer modulator for disease-modifying therapy of neurodegenerative diseases such as prion and Parkinson’s disease
11. Efficiency reduction and pseudo-convergence in replica exchange sampling of peptide folding–unfolding equilibria
12. Highly polar environments catalyze the unfolding of PrPC helix 1
13. Light-triggered [beta]-hairpin folding and unfolding
14. A new method to determine the structure of the metal environment in metalloproteins: investigation of the prion protein octapeptide repeat Cu2+ complex
15. Multiple loop conformations of peptides predicted by molecular dynamics simulations are compatible with nuclear magnetic resonance
16. IR spectra of phosphate ions in aqueous solution: predictions of a DFT/MM approach compared with observations
17. Structures and vibrational frequencies of the quinones in Rb. sphaeroides derived by a combined density functional/molecular mechanics approach
18. List of Contributors
19. On the art of computing the IR spectra of molecules in the condensed phase
20. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.
21. Topological feature maps with self-organized lateral connections: a population-coded, one-layer model of associative memory
22. An associative memory that can form hypotheses: a phase-coded neural network
23. Conformational Dynamics Simulations of Proteins
24. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.
25. A NETWORK FOR DISCRIMINANT ANALYSIS
26. Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics.
27. Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.
28. Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations.
29. Electronic excitations in long polyenes revisited.
30. Electrostatics of proteins in dielectric solvent continua. II. First applications in molecular dynamics simulations.
31. Electrostatics of proteins in dielectric solvent continua. I. Newton’s third law marries qE forces.
32. Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application.
33. Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution.
34. Angular resolution and range of dipole–dipole correlations in water.
35. Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution.
36. A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water.
37. Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins.
38. A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian.
39. A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene.
40. Spectroscopic polarizable force field for amide groups in polypeptides
41. Flexibility does not change the polarizability of water molecules in the liquid
42. A polarizable force field for computing the infrared spectra of polypeptide backbone
43. The polarizability of point-polarizable water models: density functional theory/molecular mechanics results
44. Infrared spectrum of p-benzoquinone in water obtained from a QM/MM hybrid molecular dynamics simulation
45. Deactivation of rhodopsin in the transition from the signaling state meta II to meta III involves a thermal isomerization of the retinal chromophore C=N double bond
46. Molecular dynamics of conformational substates for a simplified protein model.
47. A structure adapted multipole method for electrostatic interactions in protein dynamics.
48. Wavelength regulation in bacteriorhodopsin and halorhodopsin: A Pariser–Parr–Pople multireference double excitation configuration interaction study of retinal dyes.
49. The low-lying electronic excitations in long polyenes: A PPP-MRD-CI study.
50. An efficient approach to CI: General matrix element formulas for spin-coupled particle-hole excitations.
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.