Suchergebnisse - "Ray, Dhiman"

PubPharm (37)

1

Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

enthalten in: Journal of chemical information and modeling | 2024

von Ray, D. | Das, S. | Raucci, U.

2

A Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

enthalten in: chemRxiv.org | 2024

von Ray, D. | Das, S. | Raucci, U.

3

Data-driven classification of ligand unbinding pathways

enthalten in: Proceedings of the National Academy of Sciences of the United States of America | 2024

von Ray, D. | Parrinello, M.

4

A Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

enthalten in: chemRxiv.org | 2024

von Ray, D. | Das, S. | Raucci, U.

5

Point Mutations in SARS-CoV-2 Variants Induce Long-Range Dynamical Perturbations in Neutralizing Antibodies

enthalten in: bioRxiv.org | 2023

von Ray, D. | Quijano, R. | Andricioaei, I.

6

Distant Residues Modulate Conformational Opening in SARS-CoV-2 Spike Protein

enthalten in: bioRxiv.org | 2023

von Ray, D. | Le, L. | Andricioaei, I.

7

Kinetics from Metadynamics : Principles, Applications, and Outlook

enthalten in: Journal of chemical theory and computation | 2023

von Ray, D. | Parrinello, M.

8

Data Driven Classification of Ligand Unbinding Pathways

enthalten in: arXiv.org | 2023

von Ray, D. | Parrinello, M.

9

Deep learning collective variables from transition path ensemble

enthalten in: The Journal of chemical physics | 2023

von Ray, D. | Trizio, E. | Parrinello, M.

10

Predicting residue cooperativity during protein folding : A combined, molecular dynamics and unsupervised learning approach

enthalten in: The Journal of chemical physics | 2023

von Prabhakar, P. | Ray, D. | Andricioaei, I.