Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution-Reference-Cited by-同舟云学术

Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution

Published:2012-01-07 Issue:6 Volume:33 Page:640-651
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Hansen Niels,Dolenc Jožica,Knecht Matthias,Riniker Sereina,van Gunsteren Wilfred F.

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference66 articles.

1. Free Energy Calculations in Biological Systems. How Useful Are They in Practice?

2. A Medicinal Chemist’s Guide to Molecular Interactions

3. Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies

Cited by 21 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. Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure;Journal of Computer-Aided Molecular Design;2022-01-03

3. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling;Journal of Chemical Theory and Computation;2021-09-03

4. Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS);Journal of Chemical Information and Modeling;2020-06-03

5. Comparison of free‐energy methods using a tripeptide‐water model system;Journal of Computational Chemistry;2018-10-02