251 citations · 829 across the 10 of their papers we have counts for
5 papers · 1 filter
Exploring the Free Energy Landscape: From Dynamics to Networks and Back
Diego Prada-Gracia, Jesus Gomez-Gardenes, Pablo Echenique +1
The knowledge of the Free Energy Landscape topology is the essential key to understand many biochemical processes. The determination of the conformers of a protein and their basins…
Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2
Pablo Echenique, J. L. Alonso, Ivan Calvo
A general approach to the design of accurate classical potentials for protein folding is described. It includes the introduction of a meaningful statistical measure of the differen…
Definition of Systematic, Approximately Separable and Modular Internal Coordinates (SASMIC) for macromolecular simulation
Pablo Echenique, J. L. Alonso
A set of rules is defined to systematically number the groups and the atoms of organic molecules and, particularly, of polypeptides in a modular manner. Supported by this numeratio…
Relevant distance between two different instances of the same potential energy in protein folding
Jose Luis Alonso, Pablo Echenique
In the context of complex systems and, particularly, of protein folding, a physically meaningful distance is defined which allows to make useful statistical statements about the wa…
Do theoretical physicists care about the protein-folding problem?
Jose Luis Alonso, Gregory A. Chass, Imre G. Csizmadia +2
The prediction of the biologically active native conformation of a protein is one of the fundamental challenges of structural biology. This problem remains yet unsolved mainly due…