Now showing items 1-10 of 40
Linearized embedding: A new metric matrix algorithm for calculating molecular conformations subject to geometric constraints
(John Wiley & Sons, Inc., 1989-10)
There are many methods in the literature for calculating conformations of a molecule subject to geometric constraints, such as those derived from two-dimensional NMR experiments. One of the most general ones is the EMBED ...
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 ...
A 1.8 Å resolution potential function for protein folding
(Wiley Subscription Services, Inc., A Wiley Company, 1990-08-15)
A general method is presented for constructing a potential function for approximate conformational calculations on globular proteins. The method involves solving a nonlinear program that seeks to adjust the potential's ...
A convenient synthesis of substituted [gamma]-pyrones
(Elsevier, 1980)
An efficient and general synthetic method for various 2-mono- and 2,6-disubstituted [gamma]-pyrones has been developed. This utilizes the -acylation (70-85%) of [beta]-methoxy-[alpha],[beta]-enone lithium enolates by acid ...
Non-biomimetic route to deoxyadenosine adducts of carcinogenic polycyclic aromatic hydrocarbons
(Elsevier, 1991-10-21)
Aminotriols are prepared by direct aminolysis of the diol epoxides of polycyclic aromatic hydrocarbons, providing a substantial improvement over literature methods. The condensation of aminotriols with 6-halopurine ...
The measurement of molecular diversity by receptor site interaction simulation
(Kluwer Academic Publishers; Springer Science+Business Media, 1998-09)
The assembly of large compound libraries for the purpose of screening against various receptor targets to identify chemical leads for drug discovery programs has created a need for methods to measure the molecular diversity ...
Complementarity of Δ opioid ligand pharmacophore and receptor models
(John Wiley & Sons, Inc., 1999)
The elaboration of a pharmacophore model for the Δ opioid receptor selective ligand JOM-13 (Tyr–c[ D -Cys–Phe– D -Pen]OH) and the parallel, independent development of a structural model of the Δ receptor are summarized. ...
Objective models for steroid binding sites of human globulins
(Kluwer Academic Publishers; Springer Science+Business Media, 1997-01)
We report the application of a recently developed alignment-free 3D QSAR method [Crippen,G.M., J. Comput. Chem., 16 (1995) 486] to a benchmark-type problem. The test systeminvolves the binding of 31 steroid compounds to ...
Determination of an empirical energy function for protein conformational analysis by energy embedding
(John Wiley & Sons, Inc., 1987-10)
It is quite easy to propose an empirical potential for conformational analysis such that given crystal structures lie near local minima. What is much more difficult, is to devise a function such that the native structure ...