251 citations · 831 across the 11 of their papers we have counts for
4 papers · 1 filter
Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP method
Pablo Echenique, Gregory A. Chass
Small peptides are model molecules for the amino acid residues that are the constituents of proteins. In any bottom-up approach to understand the properties of these macromolecules…
Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the Alanine dipeptide
Pablo Echenique, Ivan Calvo, J. L. Alonso
If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the…
Explicit factorization of external coordinates in constrained Statistical Mechanics models
Pablo Echenique, Ivan Calvo
If a macromolecule is described by curvilinear coordinates or rigid constraints are imposed, the equilibrium probability density that must be sampled in Monte Carlo simulations inc…
A physically meaningful method for the comparison of potential energy functions
J. L. Alonso, Pablo Echenique
In the study of the conformational behavior of complex systems, such as proteins, several related statistical measures are commonly used to compare two different potential energy f…