An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems - Aix-Marseille Université Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2017

An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

Didier Gigmes
Yoelvis Orozco-Gonzalez
Madushanka Manathunga
María del Carmen Marín
  • Function : Author
Damianos Agathangelou
  • Function : Author
Kwang-Hwan Jung
  • Function : Author
Nicolas Ferré
Kaline Coutinho
Sylvio Canuto
Massimo Olivucci
No file

Dates and versions

hal-01768448 , version 1 (17-04-2018)

Identifiers

Cite

Didier Gigmes, Yoelvis Orozco-Gonzalez, Madushanka Manathunga, María del Carmen Marín, Damianos Agathangelou, et al.. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation, 2017, 13 (12), pp.6391 - 6404. ⟨10.1021/acs.jctc.7b00860⟩. ⟨hal-01768448⟩
34 View
0 Download

Altmetric

Share

Gmail Facebook X LinkedIn More