Exact and efficient calculation of Lagrange multipliers in biological polymers with constrained bond lengths and bond angles proteins and nucleic acids as example cases

von García-Risueño, Pablo
Veröffentlicht in: Journal of computational chemistry (2011)

Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets

von Echenique, Pablo
Veröffentlicht in: Journal of computational chemistry (2008)

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation

von Echenique, Pablo
Veröffentlicht in: Journal of computational chemistry (2006)

Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide

von Echenique, Pablo
Veröffentlicht in: Journal of computational chemistry (2006)

Explicit factorization of external coordinates in constrained statistical mechanics models

von Echenique, Pablo
Veröffentlicht in: Journal of computational chemistry (2006)

A physically meaningful method for the comparison of potential energy functions

von Alonso, José Luis
Veröffentlicht in: Journal of computational chemistry (2006)