44 results on '"Stock, Gerhard"'
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2. Selecting Features for Markov Modeling: A Case Study on HP35
3. Energy Transport and Its Function in Heptahelical Transmembrane Proteins
4. Nonequilibrium Modeling of the Elementary Step in PDZ3 Allosteric Communication
5. Correlation-Based Feature Selection to Identify Functional Dynamics in Proteins
6. Molecular Origin of Driving-Dependent Friction in Fluids
7. Correction to Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
8. Data-Driven Langevin Modeling of Nonequilibrium Processes
9. MSMPathfinder: Identification of Pathways in Markov State Models
10. Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
11. Energy Transport Pathways in Proteins: A Non-equilibrium Molecular Dynamics Simulation Study
12. Photocontrolling Protein–Peptide Interactions: From Minimal Perturbation to Complete Unbinding
13. Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction
14. Azidohomoalanine: A Minimally Invasive, Versatile, and Sensitive Infrared Label in Proteins To Study Ligand Binding
15. Machine Learning of Biomolecular Reaction Coordinates
16. MELD-Path Efficiently Computes Conformational Transitions, Including Multiple and Diverse Paths
17. Metadynamics Enhanced Markov Modeling of Protein Dynamics
18. 2D-IR Spectroscopy of an AHA Labeled Photoswitchable PDZ2 Domain
19. Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 Lysozyme
20. Robust Density-Based Clustering To Identify Metastable Conformational States of Proteins
21. Long-Range Conformational Response of a PDZ Domain to Ligand Binding and Release: A Molecular Dynamics Study
22. Scaling Rules for Vibrational Energy Transport in Globular Proteins
23. Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes
24. Long-Range Conformational Transition of a Photoswitchable Allosteric Protein: Molecular Dynamics Simulation Study
25. Hierarchical Folding Free Energy Landscape of HP35 Revealed by Most Probable Path Clustering
26. Identifying Metastable States of Folding Proteins
27. Construction of the Free Energy Landscape of Peptide Aggregation from Molecular Dynamics Simulations
28. Real Time Observation of Ultrafast Peptide Conformational Dynamics: Molecular Dynamics Simulation vs Infrared Experiment
29. Hidden Complexity of Protein Free-Energy Landscapes Revealed by Principal Component Analysis by Parts
30. Free-Energy Landscape of RNA Hairpins Constructed via Dihedral Angle Principal Component Analysis
31. Structural Flexibility of a Helical Peptide Regulates Vibrational Energy Transport Properties
32. Influence of Nitroxide Spin Labels on RNA Structure: A Molecular Dynamics Simulation Study
33. Energy Transport in Peptide Helices: A Comparison between High- and Low-Energy Excitations
34. Molecular Dynamics Simulation of the Structure, Dynamics, and Thermostability of the RNA Hairpins uCACGg and cUUCGg
35. Structure and Dynamics of the Homologous Series of Alanine Peptides: A Joint Molecular Dynamics/NMR Study
36. Classical Calculation of Transient Absorption Spectra Monitoring Ultrafast Electron Transfer Processes
37. What NMR Relaxation Can Tell Us about the Internal Motion of an RNA Hairpin: A Molecular Dynamics Simulation Study
38. Transient Spectral Features of a cis−trans Photoreaction in the Condensed Phase: A Model Study
39. A PELDOR-Based Nanometer Distance Ruler for Oligonucleotides
40. Periodic-Orbit Analysis of Coherent Electron-Transfer Femtosecond Experiments
41. Conformational Dynamics of Trialanine in Water: A Molecular Dynamics Study
42. Theoretical Description of Secondary Emission Reflecting Ultrafast Nonadiabatic Isomerization
43. Quantum-Mechanical Modeling of the Femtosecond Isomerization in Rhodopsin
44. Femtosecond spectroscopy of ultrafast nonadiabatic excited-state dynamics on the basis of ab initio potential-energy surfaces: the S2 state of pyrazine
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