Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics
Nohad Gresh(Sorbonne Université), Jean‐Philip Piquemal(Centre National de la Recherche Scientifique), Filippo Lipparini(Centre National de la Recherche Scientifique), David Pérahia(École Normale Supérieure Paris-Saclay), Krystel El Hage(Centre National de la Recherche Scientifique), Louis Lagardère(Sorbonne Université), Elodie Goldwaser(Centre National de la Recherche Scientifique), Robin Chaudret(Centre National de la Recherche Scientifique), Christophe Narth(Centre National de la Recherche Scientifique), Benoît de Courcy(Centre National de la Recherche Scientifique)
Challenges and advances in computational chemistry and physics
January 1, 2015
Cited by 2
Related Papers
Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helix
|Macromolecules|1984|248
Internal and interfacial dielectric properties of cytochrome c from molecular dynamics in aqueous solution.
|Proceedings of the National Academy of Sciences|1995|213
Prescribing patterns of antidepressants in Europe: Results from the Factors Influencing Depression Endpoints Research (FINDER) study
|European Psychiatry|2008|186
Interdomain motion in liver alcohol dehydrogenase. Structural and energetic analysis of the hinge bending mode.
|Journal of Biological Chemistry|1986|159
Molecular dynamics of an α-helical polypeptide: Temperature dependence and deviation from harmonic behavior
|Proceedings of the National Academy of Sciences|1982|131