46 results on '"Parrinello, Michele"'
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2. Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies
3. The impact of methylphenidate and its enantiomers on dopamine synthesis and metabolism in vitro
4. The δ-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics
5. Insight into the nucleation of urea crystals from the melt
6. The role of the umbrella inversion mode in proton diffusion
7. Probing the Mechanism of pH-Induced Large-Scale Conformational Changes in Dengue Virus Envelope Protein Using Atomistic Simulations
8. Linking Well-Tempered Metadynamics Simulations with Experiments
9. Targeting biomolecular flexibility with metadynamics
10. Multiple Routes and Milestones in the Folding of HIV-1 Protease Monomer
11. PLUMED: A portable plugin for free-energy calculations with molecular dynamics
12. Non-Native Structure in the Unfolded Ensemble of a Prototypical β-Hairpin
13. Stochastic thermostats: comparison of local and global schemes
14. Insight into the Folding Inhibition of the HIV-1 Protease by a Small Peptide
15. Stability and Structure of Oligomers of the Alzheimer Peptide Aβ16–22: From the Dimer to the 32-Mer
16. Exploring the Gating Mechanism in the ClC Chloride Channel via Metadynamics
17. Non-equilibrium dynamics and structure of interfacial ice
18. Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles
19. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
20. Microscopic Mechanism of Antibiotics Translocation through a Porin
21. NMR chemical shifts in periodic systems from first principles
22. Role of Conformational Fluctuations in the Enzymatic Reaction of HIV-1 Protease
23. Vibrational analysis from linear response theory
24. Influence of the Heme Pocket Conformation on the Structure and Vibrations of the Fe-CO Bond in Myoglobin: A QM/MM Density Functional Study
25. Ab initio analysis of proton transfer dynamics in (H2O)3H+
26. Harmonic and Anharmonic Dynamics of Fe–CO and Fe–O2 in Heme Models
27. The role of quantum effects and ionic defects in high-density ice
28. Pressure-induced structural changes of HBr
29. The dissociation mechanism of H2O in water studied by first-principles molecular dynamics
30. Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon
31. Quantum effects on phase transitions in high-pressure ice
32. Ab initio infrared spectrum of liquid water
33. Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
34. A density functional study of iron-porphyrin complexes
35. From silicon to RNA: The coming of age of ab initio molecular dynamics
36. Carboplatin versus cisplatin: density functional approach to their molecular properties
37. Structure and bonding in cisplatin and other Pt(II) complexes
38. Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects
39. Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
40. Reconstruction of the diamond (1 1 1) surface
41. Chemical order in amorphous covalent alloys
42. A possible new highly stable fulleride cluster: Li12C60
43. Alkali adsorption on Si(111) surfaces: ab initio molecular dynamics studies
44. Impurity states in doped fullerenes: C59B and C59N
45. Structural and electronic properties of C70
46. Structural properties of amorphous SiC via ab-initio molecular dynamics
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