An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems
Didier Gigmes
(1)
,
Yoelvis Orozco-Gonzalez
,
Madushanka Manathunga
,
María del Carmen Marín
,
Damianos Agathangelou
,
Kwang-Hwan Jung
,
Federico Melaccio
(2)
,
Nicolas Ferré
(1)
,
Stefan Haacke
(3)
,
Kaline Coutinho
,
Sylvio Canuto
(4)
,
Massimo Olivucci
(5)
Yoelvis Orozco-Gonzalez
- Function : Author
- PersonId : 779887
- ORCID : 0000-0001-7225-2424
Madushanka Manathunga
- Function : Author
- PersonId : 779884
- ORCID : 0000-0002-3594-8112
María del Carmen Marín
- Function : Author
Damianos Agathangelou
- Function : Author
Kwang-Hwan Jung
- Function : Author
Nicolas Ferré
- Function : Author
- PersonId : 173034
- IdHAL : nicolas-ferre
- ORCID : 0000-0002-5583-8834
- IdRef : 059346140
Kaline Coutinho
- Function : Author
- PersonId : 791240
- ORCID : 0000-0002-7586-3324
Sylvio Canuto
- Function : Author
- PersonId : 776188
- ORCID : 0000-0002-9942-8714
- IdRef : 150210604
Massimo Olivucci
- Function : Author
- PersonId : 779881
- ORCID : 0000-0002-8247-209X
- IdRef : 143142178