Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes-Reference-Cited by-同舟云学术

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Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes

Published:2019-05-05 Issue:11 Volume:45 Page:904-911
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Ernst Natalia¹,Fackeldey Konstantin¹²,Volkamer Andrea³,Opatz Oliver⁴,Weber Marcus¹

Affiliation:

1. Numerical Analysis and Modelling, Zuse Institute Berlin (ZIB), Berlin, Germany

2. Institute for Mathematics, Technical University Berlin (TUB), Berlin, Germany

3. In silico Toxicology Group, Institute of Physiology, Charité Universittsmedizin Berlin, Berlin, Germany

4. Center for Space Medicine Berlin, Institute of Physiology, Charité Universittsmedizin Berlin, Berlin, Germany

Funder

MSO4SC ‘(Mathematical Modelling, Simulation and Optimization) technology, combined with HPC (High Performance Computing)’

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modeling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2019.1610949

Reference29 articles.

1. Schütte C, Sarich M. Metastability and markov state models in molecular dynamics: modeling, analysis, algorithmic approaches. AMS, Courant Lecture Notes Volume: 24n; 2012.

2. Weber M, Quer J. Estimating exit rates in rare event dynamical systems via extrapolation. Technical Report 15-54, ZIB, Berlin; 2015.

3. Markov state models and molecular alchemy

4. Girsanov reweighting for path ensembles and Markov state models

5. Some connections between importance sampling and enhanced sampling methods in molecular dynamics

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