QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q-Reference-Cited by-同舟云学术

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QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

Published:2019-08-22 Issue:10 Volume:15 Page:5461-5473
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jespers Willem¹^ORCID,Isaksen Geir V.¹²,Andberg Tor A.H.²,Vasile Silvana¹,van Veen Amber¹,Åqvist Johan¹^ORCID,Brandsdal Bjørn Olav²^ORCID,Gutiérrez-de-Terán Hugo¹^ORCID

Affiliation:

1. Department of Cell and Molecular Biology, Biomedical Center, Uppsala University, Box 590, S-75124 Uppsala, Sweden

2. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Tromsø−The Arctic University of Norway, N9037 Tromsø, Norway

Funder

Vetenskapsr?det

Norges Forskningsr?d

Knut och Alice Wallenbergs Stiftelse

Swedish strategic research program eSSENCE

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00538

Reference79 articles.

1. Computational design of protein–protein interactions

2. A three-state prediction of single point mutations on protein stability changes

3. I-Mutant2.0: predicting stability changes upon mutation from the protein sequence or structure

4. Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

5. Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors

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4. Selection pressures on evolution of ribonuclease H explored with rigorous free–energy–based design;Proceedings of the National Academy of Sciences;2024-01-09

5. Alchemical Calculation of Relative Free Energies for Charge-Changing Mutations at Protein–Protein Interfaces Considering Fixed and Variable Protonation States;Journal of Chemical Information and Modeling;2023-10-18

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