Pathways for Conformational Interconversion of Calix[4]arenes
نویسندگان
چکیده
منابع مشابه
Conformational interconversion in compstatin probed with molecular dynamics simulations.
Compstatin is a 13-residue cyclic peptide that has the potential to become a therapeutic agent against unregulated complement activation. In our effort to understand the structural and dynamic characteristics of compstatin that form the basis for rational and combinatorial optimization of structure and activity, we performed 1-ns molecular dynamics (MD) simulations. We used as input in the MD s...
متن کاملTheoretical and Conformational Study of Pinched-cone Interconversion in monosubstituted tri-methylsilyle ethynyl Derivative of Calix[4]arene
The conformational behavior of monosubstituted tri-methylsilyle ethynyl Derivative of Cal ix[4]arene as a newgeneration of Caliarene was compared with tetra alkylated calyx[4]arene. The most important conformationalphenomena in these compounds which are pinched cone interconversion process were done by semi-empiricalmethod and ab initio calculations with Gaussian 98w programming.
متن کاملEfficient generation of feasible pathways for protein conformational transitions.
We develop a computationally efficient method to simulate the transition of a protein between two conformations. Our method is based on a coarse-grained elastic network model in which distances between spatially proximal amino acids are interpolated between the values specified by the two end conformations. The computational speed of this method depends strongly on the choice of cutoff distance...
متن کاملSolid state interconversion of cages and coordination networks via conformational change of a semi-rigid ligand.
The reaction of silver(i) perchlorate with the semi-rigid ligand 1,4-bis((3,5-dimethylisoxazol-4-yl)methyl)benzene (bisox) in methanol gives a triply-interpenetrated sheet structure, but a structure containing both interpenetrated sheets and Ag(2)(bisox)(3) cages is formed on recrystallisation from acetonitrile-diethyl ether. Rearrangement of the cages into sheets occurs on heating under vacuum...
متن کاملtheoretical and conformational study of pinched-cone interconversion in monosubstituted tri-methylsilyle ethynyl derivative of calix[4]arene
the conformational behavior of monosubstituted tri-methylsilyle ethynyl derivative of cal ix[4]arene as a newgeneration of caliarene was compared with tetra alkylated calyx[4]arene. the most important conformationalphenomena in these compounds which are pinched cone interconversion process were done by semi-empiricalmethod and ab initio calculations with gaussian 98w programming.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 1995
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja00110a017