Now showing items 11-20 of 40
A potential function for protein folding
(Kluwer Academic Publishers; J. C. Baltzer AG, Scientific Publishing Company ; Springer Science+Business Media, 1991-12)
One of the most difficult problems in computational chemistry is the prediction of the three-dimensional structure of a protein molecule given only its amino acid sequence. Although there are several programs for calculating ...
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 ...
Conformational sampling by a general linearized embedding algorithm
(John Wiley & Sons, Inc., 1992-12)
Linearized embedding is a variant on the usual distance geometry methods for finding atomic Cartesian coordinates given constraints on interatomic distances. Instead of dealing primarily with the matrix of interatomic ...
Exploring the conformation space of cycloalkanes by linearized embedding
(John Wiley & Sons, Inc., 1992-04)
Linearized embedding is a variant on the usual distance geometry methods for finding atomic Cartesian coordinates given constraints on interatomic distances. Instead of dealing primarily with the matrix of interatomic ...
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 ...
The Relation between Adsorption of Additives and Crystal Growth Rate of L-Alanine
(Elsevier, 1993-04)
The growth kinetics of L-alanine from solution in the presence and absence of L-phenylalanine and L-leucine has been studied. L-Alanine crystal growth, from crystal size distribution measurements, is independent of the ...
DNA polymerase in nuclei isolated from herpes simplex virus type-2-infected cells. Characterization of the reaction product and inhibition by substrate analogs
(Elsevier, 1984-02-24)
Nuclei isolated from herpes simplex virus (HSV) type 2-infected KB cells were examined for their capacity to serve as an in situ source of herpes DNA polymerase. In contrast to purified enzymes with added template, approx. ...
Axial selectivity of 1,2-nucleophilic additions to 2-(Alkylidene)cyclohexanones: Is it higher than that of 2-cyclohexenones?
(Elsevier, 1993-04-23)
2-(Alkylidene)cyclohexanones embedded in steroid systems underwent 1,2-addition of both small and sterically demanding nucleophiles to yield exclusively the axial adducts, supporting the suggestion that 2-(alkylidene)cyc ...
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 ...
Voronoi binding site models
(John Wiley & Sons, Inc., 1987-10)
A frequently occurring problem in drug design and enzymology is that the binding constants for several compounds to the same site are known, but the geometry and energetic interactions of the site are not. This paper ...