Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 142, Issue: 9, Page: 091105
2015
- 61Citations
- 51Captures
- 1Mentions
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Metrics Details
- Citations61
- Citation Indexes61
- 61
- CrossRef58
- Captures51
- Readers51
- 51
- Mentions1
- References1
- 1
Article Description
We present a new model for computing hydration free energies by 3D reference interaction site model (3D-RISM) that uses an appropriate initial state of the system (as suggested by Sergiievskyi et al.). The new adjustment to 3D-RISM theory significantly improves hydration free energy predictions for various classes of organic molecules at both ambient and non-ambient temperatures. An extensive benchmarking against experimental data shows that the accuracy of the model is comparable to (much more computationally expensive) molecular dynamics simulations. The calculations can be readily performed with a standard 3D-RISM algorithm. In our work, we used an open source package AmberTools; a script to automate the whole procedure is available on the web (https://github.com/MTS-Strathclyde/ISc).
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84924370389&origin=inward; http://dx.doi.org/10.1063/1.4914315; http://www.ncbi.nlm.nih.gov/pubmed/25747054; https://pubs.aip.org/jcp/article/142/9/091105/940075/Communication-Accurate-hydration-free-energies-at; http://scitation.aip.org/content/aip/journal/jcp/142/9/10.1063/1.4914315; http://scitation.aip.org/limit_exceeded.html
AIP Publishing
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