Solvent Fluctuations Induce Non-Markovian Kinetics in Hydrophobic Pocket-Ligand Binding-Reference-Cited by-同舟云学术

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Solvent Fluctuations Induce Non-Markovian Kinetics in Hydrophobic Pocket-Ligand Binding

Published:2016-04-07 Issue:33 Volume:120 Page:8127-8136
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Weiß R. Gregor¹²,Setny Piotr³,Dzubiella Joachim¹²

Affiliation:

1. Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, D-12489 Berlin, Germany

2. Institut für Weiche Materie and Funktionale Materialen, Helmholtz-Zentrum Berlin, Hahn-Meitner Platz 1, D-14109 Berlin, Germany

3. Centre of New Technologies, University of Warsaw, Banacha 2c, 02-097 Warsaw, Poland

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.6b01219

Reference47 articles.

1. Introduction: Molecular Recognition

2. Calculation of Protein-Ligand Binding Affinities

3. Calculation of absolute protein-ligand binding free energy from computer simulations

4. Quantifying Intrinsic Specificity: A Potential Complement to Affinity in Drug Screening

5. VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands

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1. Tuning Local Hydration Enables a Deeper Understanding of Protein–Ligand Binding: The PP1-Src Kinase Case;The Journal of Physical Chemistry Letters;2020-12-10

2. Drug–Target Association Kinetics in Drug Discovery;Trends in Biochemical Sciences;2019-10

3. Variational implicit-solvent predictions of the dry–wet transition pathways for ligand–receptor binding and unbinding kinetics;Proceedings of the National Academy of Sciences;2019-07-03

4. Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets;The Journal of Chemical Physics;2018-09-07

5. Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition;Journal of Chemical Theory and Computation;2017-12-14

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