59 results on '"Tiwary, Pratyush"'
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2. Calculating Protein–Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling.
3. From Latent Dynamics to Meaningful Representations.
4. Exploring Kinase Asp-Phe-Gly (DFG) Loop Conformational Stability with AlphaFold2-RAVE.
5. From Latent Dynamics to Meaningful Representations
6. Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables.
7. Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?
8. Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation.
9. Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation
10. Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water.
11. AlphaFold2-RAVE: From Sequence to Boltzmann Ranking.
12. AlphaFold2-RAVE: From Sequence to Boltzmann Ranking
13. Interrogating RNA–Small Molecule Interactions with Structure Probing and Artificial Intelligence-Augmented Molecular Simulations.
14. Quantifying Energetic and Entropic Pathways in Molecular Systems.
15. Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck.
16. Editorial: Developments of Theoretical and Computational Chemistry Methods in Asia
17. Unveiling the intricate role of S100A1 in regulating RyR1 activity: A commentary on "Structural insights into the regulation of RyR1 by S100A1".
18. Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water.
19. Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics.
20. Making High-Dimensional Molecular Distribution Functions Tractable through Belief Propagation on Factor Graphs.
21. Quantifying Energetic and Entropic Pathways in Molecular Systems
22. Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water
23. Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics
24. SGOOP-d: Estimating Kinetic Distances and Reaction Coordinate Dimensionality for Rare Event Systems from Biased/Unbiased Simulations
25. Making High-Dimensional Molecular Distribution Functions Tractable through Belief Propagation on Factor Graphs
26. Unraveling drug dissociation kinetics through state predictive information bottleneck-based enhanced sampling
27. Enhancing CAR T cell therapy through in silicomodeling of hinge sequence length based on epitope location
28. Analyzing and enhancing protein dynamics with artificial intelligence
29. Insights into the discrepancy between affinity and activation in F. ulceransZTP riboswitch activators through structure-informed design and machine learning-augmented molecular dynamics simulations
30. Characterizing RNA conformational ensembles with thermodynamic maps
31. Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling
32. Molecular Determinants and Bottlenecks in the Dissociation Dynamics of Biotin–Streptavidin
33. Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?
34. Calculating Protein–Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling
35. Information Bottleneck Approach for Markov Model Construction
36. Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
37. Exploring Kinase Asp-Phe-Gly (DFG) Loop Conformational Stability with AlphaFold2-RAVE
38. Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables
39. Artificial intelligence in computational materials science
40. Discovering Protein Conformational Flexibility through Artificial-Intelligence-Aided Molecular Dynamics
41. Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation.
42. Kinetics of Ligand–Protein Dissociation from All-Atom Simulations: Are We There Yet?
43. Toward Achieving Efficient and Accurate Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE.
44. Molecular Determinants and Bottlenecks in the Dissociation Dynamics of Biotin-Streptavidin.
45. Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation
46. Toward Achieving Efficient and Accurate Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE
47. Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.
48. Kinetics of Ligand–Protein Dissociation from All-Atom Simulations: Are We There Yet?
49. How a Kinase inhibitor Withstands Gatekeeper Residue Mutations.
50. New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations.
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