Publications (22)
Efficient model chemistries for peptides. I. Split-valence Gaussian basis sets and the heterolevel approximation in RHF and MP2
Pablo Echenique, J. L. Alonso
Dynamics of jamming transitions in complex networks
Pablo Echenique, Jesus Gomez-Gardenes, Yamir Moreno
A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry
Pablo Echenique, J. L. Alonso
Exact and efficient calculation of Lagrange multipliers in constrained biological polymers: Proteins and nucleic acids as example cases
Pablo GarcÃa-Risueño, Pablo Echenique, José Luis Alonso
A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
Xavier Andrade, Alberto Castro, David Zueco +4
Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
J. L. Alonso, Xavier Andrade, Pablo Echenique +3
Efficient model chemistries for peptides. II. Basis set convergence in the B3LYP method
Pablo Echenique, Gregory A. Chass
Explicit factorization of external coordinates in constrained Statistical Mechanics models
Pablo Echenique, Ivan Calvo
Introduction to protein folding for physicists
Pablo Echenique
Distance-d covering problems in scale-free networks with degree correlations
Pablo Echenique, Jesus Gomez-Gardenes, Yamir Moreno +1
Immunization of Real Complex Communication Networks
Jesus Gomez-Gardenes, Pablo Echenique, Yamir Moreno
Do theoretical physicists care about the protein-folding problem?
Jose Luis Alonso, Gregory A. Chass, Imre G. Csizmadia +2
Relevant distance between two different instances of the same potential energy in protein folding
Jose Luis Alonso, Pablo Echenique
The canonical equilibrium of constrained molecular models
Pablo Echenique, Claudio N. Cavasotto, Pablo GarcÃa-Risueño
A physically meaningful method for the comparison of potential energy functions
J. L. Alonso, Pablo Echenique
Improved routing strategies for Internet traffic delivery
Pablo Echenique, Jesus Gomez-Gardenes, Yamir Moreno
Definition of Systematic, Approximately Separable and Modular Internal Coordinates (SASMIC) for macromolecular simulation
Pablo Echenique, J. L. Alonso
An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints
Pablo Echenique, Claudio N. Cavasotto, Monica De Marco +2
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
Exploring the Free Energy Landscape: From Dynamics to Networks and Back
Diego Prada-Gracia, Jesus Gomez-Gardenes, Pablo Echenique +1
On the Combination of TDDFT with Molecular Dynamics: New Developments
J. L. Alonso, Alberto Castro, Pablo Echenique +1
Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2
Pablo Echenique, J. L. Alonso, Ivan Calvo