Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites-Reference-Cited by-同舟云学术

Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites

Published:2024-07-09 Issue:14 Volume:20 Page:5807-5819
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sarkar Dheeraj Kumar¹²^ORCID,Surpeta Bartlomiej¹²^ORCID,Brezovsky Jan¹²^ORCID

Affiliation:

1. Laboratory of Biomolecular Interactions and Transport, Department of Gene Expression, Institute of Molecular Biology and Biotechnology, Faculty of Biology, Adam Mickiewicz University, Uniwersytetu Poznanskiego 6, Poznan 61-614, Poland

2. International Institute of Molecular and Cell Biology in Warsaw, Ks Trojdena 4, Warsaw 02-109, Poland

Funder

Narodowe Centrum Nauki

Narodowe Centrum Badan i Rozwoju

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00452

Reference82 articles.

1. Water regulates the residence time of Benzamidine in Trypsin

2. Recent theoretical and computational advances for modeling protein–ligand binding affinities

3. Pathway and mechanism of drug binding to G-protein-coupled receptors

4. A Role for Both Conformational Selection and Induced Fit in Ligand Binding by the LAO Protein

5. Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

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