Now showing items 1-6 of 6
Cluster distance geometry of polypeptide chains
(Wiley Subscription Services, Inc., A Wiley Company, 2004-07-30)
Distance geometry has been a broadly useful tool for dealing with conformational calculations. Customarily each atom is represented as a point, constraints on the distances between some atoms are obtained from experimental ...
Statistical mechanics of protein folding with separable energy functions
(Wiley Subscription Services, Inc., A Wiley Company, 2004-06-15)
We have initiated an entirely new approach to statistical mechanical models of strongly interacting systems where the configurational parameters and the potential energy function are both constructed so that the canonical ...
Development of polyphosphate parameters for use with the AMBER force field
(Wiley Subscription Services, Inc., A Wiley Company, 2003-07-15)
Accurate force fields are essential for reproducing the conformational and dynamic behavior of condensed-phase systems. The popular AMBER force field has parameters for monophosphates, but they do not extend well to ...
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
(Kluwer Academic Publishers; Springer Science+Business Media, 2002-01)
New empirical scoring functions have been developed to estimate the binding affinity of a given protein-ligand complex with known three-dimensional structure. These scoring functions include terms accounting for van der ...
Pharmacophore and receptor models for neurokinin receptors
(Kluwer Academic Publishers; Springer Science+Business Media, 2003-11)
Three neurokinin (NK) antagonist pharmacophore models (Models 1–3) accounting for hydrogen bonding groups in the `head' and `tail' of NK receptor ligands have been developed by use of a new procedure for treatment of ...
Statistical mechanics of protein folding by cluster distance geometry
(Wiley Subscription Services, Inc., A Wiley Company, 2004-10-15)
This is our second type of model for protein folding where the configurational parameters and the effective potential energy function are chosen in such a way that all conformations are described and the canonical partition ...