activity
19982007
most citedEfficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

128 citations · 253 across the 4 of their papers we have counts for

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Showing 2006Show all

2 papers · 1 filter

q-bio.BM2006

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…

q-bio.QM2006

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…