𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the Use of Constraints in Molecular Mechanics. Rigid Group Refinement

✍ Scribed by Jan L. M. Dillen

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
489 KB
Volume
7
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

It is shown how the refinement of groups of atoms as rigid entities can be implemented in a molecular mechanics program. The method is worked out for the Newton-Raphson scheme and eventually combined with other constraints, including the Eckart conditions. An example is also given.

πŸ“œ SIMILAR VOLUMES

On the use of constraints in molecular m
On the use of constraints in molecular mechanics. II. The Lagrange multiplier method and non-full-matrix Newton-Raphson minimization
✍ Jan L.M. Dillen πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 453 KB πŸ‘ 1 views

It is shown how the Lagrange Multiplier method for constrained minimization can be implemented in a molecular mechanics program using the common approximations to the full-matrix Newton-Raphson minimization. The method reduces the number of cycles to achieve convergence, and also stabilizes the refi

Quantum mechanical calculation of the ef
Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide
✍ Pablo Echenique; IvΓ‘n Calvo; J. L. Alonso πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 343 KB πŸ‘ 1 views

## Abstract If constraints are imposed on a macromolecule, two inequivalent classical models may be used: the stiff and the rigid one. This work studies the effects of such constraints on the conformational equilibrium distribution (CED) of the model dipeptide HCO‐L‐Ala‐NH~2~__without any simplifyi

Implementation and use of the method of
Implementation and use of the method of prudent ascent in conformational analysis using molecular mechanics
✍ Rob W. W. Hooft; Jan A. Kanters; Jan Kroon πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 404 KB πŸ‘ 2 views

## Abstract In two‐dimensional conformational analysis the current practice is to perform an energy minimization for all possible combinations of two dihedral angles in the molecule, in a fixed order, and apply a certain dihedral angle step‐size. A newly developed method is presented in which the o