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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.
The main features of the CoMFA approach, exemplified by analyses of the affinities of 21 varied steroids to corticosteroid and testosterone-binding globulins, and a number of advances in the methodology of molecular graphics are described.
Recent advances in comparative molecular field analysis (CoMFA).
Comparative Molecular Field Analysis (CoMFA) has shown predictive performance and versatility that appear to be unprecedented among computer-based techniques for aiding molecular design.
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
To better evaluate, in the context of QSAR studies, new validation techniques such as bootstrapping and crossvalidation and the new analytic technique of partial least squares (PLS), seventeen QSAR
Homoallylic amines related to zimeldine. A comparative study on neuronal serotonin and norepinephrine reuptake based on conformational analysis.
Hamonorzimeldine (4Z) can accommodate energetically favored, but less populated, conformations having amino nitrogen atom to aromatic ring center distances comparable to those in norzimelline, which correlate to retained 5-HT selectivity but diminished potency of 4Z compared to 2Z.
Computer-aided design of artificial enzymes: cyclic urea mimetics of alpha-chymotrypsin.
The conformational properties of a cyclic urea mimetic of alpha-chymotrypsin proposed, but not yet synthesized, by Cram and co-workers are calculated and it is found that the mimetic containing a fused ring structure positions the components of the catalytic triad at reasonable distances for proton transfer.
A molecular mechanics analysis of molecular recognition by cyclodextrin mimics of α‐chymotrypsin
The method of molecular mechanics is used to investigate the structural and electrostatic features of molecular recognition by β‐cyclodextrin and capped β‐cyclodextrin models of α‐chymotrypsin. Since
Ab initio calculations of the lithium(+) and sodium(+) affinities of aziridine and ethylene oxide rings
Calculs HF ab initio avec des ensembles de base 6-31G* et 6-21G, en vue d'etudier une influence possible de la presence des ions sur le pouvoir cancerigene de l'oxyde d'ethylene et le pouvoir
Molecular Recognition by Cyclic Urea Mimetics of α‐Chymotrypsin a
This work aims at the construction of the full catalytic structure of the artificial enzymes through computer modeling and at comparison of molecular interactions within the enzyme-substrate complex for both natural and artificial enzymes.