Identification of slow molecular order parameters for Markov model construction

Cited by (1,004)

Items 401–500 of 1,004

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17. Dynamic heterogeneity in the folding/unfolding transitions of FiP35.
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18. Boltzmann priors for Implicit Transfer Operators
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19. Simulation-based survey of TMEM16 family reveals that robust lipid scrambling requires an open groove
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38. Phosphorylation of the Hsp90 Co-Chaperone Hop Changes its Conformational Dynamics and Biological Function
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45. Simulated Dynamics of Glycans on Ligand-Binding Domain of NMDA Receptors Reveals Strong Dynamic Coupling between Glycans and Protein Core
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46. Landmark Kernel tICA for Conformational Dynamics
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50. Heterogeneous and multiple conformational transition pathways between pseudoknots of the SARS-CoV-2 frameshift element
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51. Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques
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57. Markov State Models and Molecular Dynamics Simulations Provide Understanding of the Nucleotide-Dependent Dimerization-Based Activation of LRRK2 ROC Domain
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61. Simulations of the regulatory ACT domain of human phenylalanine hydroxylase (PAH) unveil its mechanism of phenylalanine binding
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63. Uncovering universal rules governing the selectivity of the archetypal DNA glycosylase TDG
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64. A new class of enhanced kinetic sampling methods for building Markov state models
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65. Using Kinetic Network Models To Probe Non-Native Salt-Bridge Effects on α-Helix Folding
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66. Conserve Water: A Method for the Analysis of Solvent in Molecular Dynamics
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67. How Robust Is the Ligand Binding Transition State?
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68. Memory kernel minimization-based neural networks for discovering slow collective variables of biomolecular dynamics
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69. Acceleration with Interpretability: A Surrogate Model-Based Collective Variable for Enhanced Sampling.
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70. Machine Learning Subtle Conformational Change due to Phosphorylation in Intrinsically Disordered Proteins
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71. Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands
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72. Structure and Dynamics of the Isozymes II and IX of Human Carbonic Anhydrase
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76. Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations
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78. Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteins
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95. Thermodynamic Coupling Function Analysis of Allosteric Mechanisms in the Human Dopamine Transporter.
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98. Symmetry-adapted Markov state models of closing, opening, and desensitizing in α 7 nicotinic acetylcholine receptors
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