mining minima
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Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm

2021 ◽  
Vol 154 (10) ◽  
pp. 104122
Author(s):  
Peng Xu ◽  
Tosaporn Sattasathuchana ◽  
Emilie Guidez ◽  
Simon P. Webb ◽  
Kilinoelani Montgomery ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Free Energies ◽  
Guest Binding ◽  
Binding Free Energies ◽  
Mining Minima

scholarly journals Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method

2014 ◽  
Vol 28 (4) ◽  
pp. 463-474 ◽  
Author(s):  
Hari S. Muddana ◽  
Jian Yin ◽  
Neil V. Sapra ◽  
Andrew T. Fenley ◽  
Michael K. Gilson
Keyword(s):  
Binding Affinities ◽  
Blind Prediction ◽  
Mining Minima

scholarly journals Modeling Protein−Ligand Binding by Mining Minima

2010 ◽  
Vol 6 (11) ◽  
pp. 3540-3557 ◽  
Author(s):  
Wei Chen ◽  
Michael K. Gilson ◽  
Simon P. Webb ◽  
Michael J. Potter
Keyword(s):  
Ligand Binding ◽  
Mining Minima

scholarly journals A Mining Minima Approach to Exploring the Docking Pathways of p-Nitrocatechol Sulfate to YopH

2007 ◽  
Vol 93 (12) ◽  
pp. 4141-4150 ◽  
Author(s):  
Zunnan Huang ◽  
Chung F. Wong
Keyword(s):  
Mining Minima

“Mining Minima”:  Direct Computation of Conformational Free Energy

1997 ◽  
Vol 101 (8) ◽  
pp. 1609-1618 ◽  
Author(s):  
Martha S. Head ◽  
James A. Given ◽  
Michael K. Gilson
Keyword(s):  
Free Energy ◽  
Direct Computation ◽  
Conformational Free Energy ◽  
Mining Minima
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