162 results on '"Stock, Gerhard"'
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2. Log-periodic oscillations as real-time signatures of hierarchical dynamics in proteins
3. Investigation of Rare Protein Conformational Transitions via Dissipation-Corrected Targeted Molecular Dynamics
4. msmhelper: A Python package for Markov state modeling of protein dynamics
5. Selecting Features for Markov Modeling: A Case Study on HP35
6. Path separation of dissipation-corrected targeted molecular dynamics simulations of protein–ligand unbinding
7. Energy Transport and Its Function in Heptahelical Transmembrane Proteins
8. Nonequilibrium Modeling of the Elementary Step in PDZ3 Allosteric Communication
9. Cooperative Protein Allosteric Transition Mediated by a Fluctuating Transmission Network
10. Correlation-Based Feature Selection to Identify Functional Dynamics in Proteins
11. Molecular Origin of Driving-Dependent Friction in Fluids
12. Cooperative protein allosteric transition mediated by a fluctuating transmission network
13. Correction to Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
14. Data-Driven Langevin Modeling of Nonequilibrium Processes
15. Through bonds or contacts? Mapping protein vibrational energy transfer using non-canonical amino acids
16. Combining Single-Molecule Fluorescence and MD-Simulations to Delineate the Kinetics and Regulation of Proteins
17. Prediction of Absolute Binding and Unbinding Kinetics on Timescales of a Minute from Sub-Microsecond MD Simulations
18. Through Bonds or Contacts? Mapping Protein Vibrational Energy Transfer Using Non-canonical Amino Acids.
19. Hierarchical dynamics in allostery following ATP hydrolysis monitored by single molecule FRET measurements and MD simulations
20. Modeling non-Markovian data using Markov state and Langevin models
21. MSMPathfinder: Identification of Pathways in Markov State Models
22. A Numerical Procedure to Evaluate Memory Effects in Non‐Equilibrium Coarse‐Grained Models
23. Exploring the Energy Landscape of Small Peptides and Proteins by Molecular Dynamics Simulations
24. Energy transport in peptide helices around the glass transition
25. Real-time observation of ligand-induced allosteric transitions in a PDZ domain
26. Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
27. Multisecond ligand dissociation dynamics from atomistic simulations
28. Hierarchical coupling between ATP hydrolysis and Hsp90’s client binding site
29. Understanding Allosteric Information Transfer Across Time- and Length Scales
30. Master equation model to predict energy transport pathways in proteins
31. Theory of Ultrafast Nonadiabatic Excited-State Processes and their Spectroscopic Detection in Real Time
32. Classical Description of Nonadiabatic Quantum Dynamics
33. MIXED QUANTUM-CLASSICAL DESCRIPTION OF THE DYNAMICS AT CONICAL INTERSECTIONS
34. FEMTOSECOND TIME-RESOLVED SPECTROSCOPY OF THE DYNAMICS AT CONICAL INTERSECTIONS
35. Conical Intersections and Femtosecond Dynamics
36. Energy Transport Pathways in Proteins: A Non-equilibrium Molecular Dynamics Simulation Study
37. Photocontrolling Protein–Peptide Interactions: From Minimal Perturbation to Complete Unbinding
38. Principal component analysis of nonequilibrium molecular dynamics simulations
39. Allostery in Its Many Disguises: From Theory to Applications
40. Dynamical coring of Markov state models
41. Targeted Molecular Dynamics Calculations of Free Energy Profiles Using a Nonequilibrium Friction Correction
42. Perspective: Identification of collective variables and metastable states of protein dynamics
43. Azidohomoalanine: A Minimally Invasive, Versatile, and Sensitive Infrared Label in Proteins To Study Ligand Binding
44. A non-equilibrium approach to allosteric communication
45. Machine Learning of Biomolecular Reaction Coordinates
46. MELD-Path Efficiently Computes Conformational Transitions, Including Multiple and Diverse Paths
47. Metadynamics Enhanced Markov Modeling of Protein Dynamics
48. Principal component analysis on a torus: Theory and application to protein dynamics
49. 2D-IR Spectroscopy of an AHA Labeled Photoswitchable PDZ2 Domain
50. Identification and Validation of Reaction Coordinates Describing Protein Functional Motion: Hierarchical Dynamics of T4 Lysozyme
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