๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calibration of effective van der Waals atomic contact radii for proteins and peptides

โœ Scribed by Hiroshi Iijima; James B. Dunbar Jr.; Dr. Garland R. Marshall

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
897 KB
Volume
2
Category
Article
ISSN
0887-3585

No coin nor oath required. For personal study only.

โœฆ Synopsis

Effective van der Waals radii were calibrated in such a way that molecular models built from standard bond lengths and bond angles reproduced the amino acid conformations observed by crystallography in proteins and peptides. The calibrations were based on the comparison of the Ramachandran plots prepared from high-resolution X-ray data of proteins and peptides with the allowed phi, psi torsional angle space for the dipeptide molecular models. The calibrated radii are useful as criteria with which to filter energetically improbable conformations in molecular modeling studies of proteins and peptides.

๐Ÿ“œ SIMILAR VOLUMES

A set of van der Waals and coulombic rad
A set of van der Waals and coulombic radii of protein atoms for molecular and solvent-accessible surface calculation, packing evaluation, and docking
โœ Ai-Jun Li; Ruth Nussinov ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 292 KB ๐Ÿ‘ 2 views

We analyze the contact distance distributions between nonbonded atoms in known protein structures. A complete set of van der Waals (VDW) radii for 24 protein atom types and for crystal-bound water is derived from the contact distance distributions of these atoms with a selected group of apolar atoms

Ab-initio calculation of van der waals c
Ab-initio calculation of van der waals constants (C6, C8, C10) for two-valence-electron atoms, including correlation effects
โœ F. Maeder; W. Kutzelnigg ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 460 KB

The Cb-. CS-. and C'ln-coefficicnts of the asymptotic expansion of the intcrnction energy in terms of powers of I/R are calculated for the p&s of atoms He-He, Be-Be, big-hip, Ca-Ca. The method involves the direct calculation of the "natural states of the subsystem under the interaction". Three appro