Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain-Reference-Cited by-同舟云学术

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Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain

Published:2018-10-19 Issue:11 Volume:58 Page:2305-2318
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Markthaler Daniel¹,Kraus Hamzeh¹,Hansen Niels¹^ORCID

Affiliation:

1. Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, D-70569 Stuttgart, Germany

Funder

Deutsche Forschungsgemeinschaft

Baden-W?rttemberg Stiftung

Ministerium f?r Wissenschaft, Forschung und Kunst Baden-W?rttemberg

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00581

Reference61 articles.

1. Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan

2. Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan

3. Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability—Large-Scale Validation of MD-Based Relative Free Energy Calculations

4. A General Method for Site-specific Incorporation of Unnatural Amino Acids into Proteins

5. Toward Assessing the Position-Dependent Contributions of Backbone Hydrogen Bonding to β-Sheet Folding Thermodynamics Employing Amide-to-Ester Perturbations

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Exploring the Effect of Enhanced Sampling on Protein Stability Prediction;Journal of Chemical Theory and Computation;2022-03-17

2. Site-Specific Backbone and Side-Chain Contributions to Thermodynamic Stabilizing Forces of the WW Domain;The Journal of Physical Chemistry B;2021-06-24

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