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8. Molecular dynamics simulation of the structure, dynamics, and thermostability of the RNA hairpins uCACGg and cUUCGg

9. Conformational dynamics of trialanine in water.2.Comparison of AMBER, CHARMM, GROMOS, and OPLS force fields to NMR and infrared experiments

10. Theoretical description of secondary emission reflecting ultrafast nonadiabatic isomerization

11. Quantum-mechanical modeling of the femtosecond isomerization in rhodopsin

15. Structural flexibility of a helical peptide regulates vibrational energy transport properties

16. Energy transport in peptide helices: a comparison between high- and low-energy excitation

17. Structure and dynamics of the homologous series of alanine peptides: A joint molecular dynamics/NMR study

18. Transient spectral features of a cis-trans photoreaction in the condensed phase: A model study

19. A PELDOR-based nanometer distance ruler for oligonucleotides

23. Periodic-orbit analysis of coherent electron-transfer femtosecond experiments

24. Conformational dynamics of trialanine in water: a molecular dynamics study

27. Long-Range conformational transition of a photoswitchable allosteric protein: Molecular dynamics simulation study

29. HierarchicalFolding Free Energy Landscape of HP35Revealed by Most Probable Path Clustering.

31. Data-Driven Langevin Modeling of Nonequilibrium Processes.

32. Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.

33. Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction.

34. Machine Learning of Biomolecular Reaction Coordinates.

35. MELD-Path Efficiently Computes Conformational Transitions, Including Multiple and Diverse Paths.

36. Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 Lysozyme.

37. Robust Density-Based Clustering To Identify Metastable Conformational States of Proteins.

38. Long-Range Conformational Response of a PDZ Domain to Ligand Binding and Release: A Molecular Dynamics Study.

39. Scaling Rules for Vibrational Energy Transport in Globular Proteins.

40. Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes.

41. Hierarchical Biomolecular Dynamics: Picosecond Hydrogen Bonding Regulates Microsecond Conformational Transitions.

42. Long-range conformational transition of a photoswitchable allosteric protein: molecular dynamics simulation study.

43. Identifying Metastable States of Folding Proteins.

44. Construction of the Free Energy Landscape of Peptide Aggregation from Molecular Dynamics Simulations.

45. Real time observation of ultrafast peptide conformational dynamics: molecular dynamics simulation vs infrared experiment.

46. Influence of Nitroxide Spin Labels on RNA Structure: A Molecular Dynamics Simulation Study.

47. Classical Calculation of Transient Absorption Spectra Monitoring Ultrafast Electron Transfer Processes.

48. What NMR Relaxation Can Tell Us about the Internal Motion of an RNA Hairpin:  A Molecular Dynamics Simulation Study.

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