✦ LIBER ✦

Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations

✍ Scribed by Andrew R. Leach; Keith Prout; Daniel P. Dolata

Publisher: Springer Netherlands
Year: 1990
Tongue: English
Weight: 691 KB
Volume: 4
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00125015

No coin nor oath required. For personal study only.

✦ Synopsis

The method of constructing low-energy conformations using template joining can provide an efficient means of searching the conformational space of molecules. The simplest algorithm to perform this task would construct each potential conformation from scratch. However, new algorithms, some of which use techniques from Artificial Intelligence, have been developed which can greatly improve the efficiency of this approach.

📜 SIMILAR VOLUMES

An efficient matrix algorithm for the ca

An efficient matrix algorithm for the calculation of the gradient of the conformational energy of polymer chains

✍ C Schmieg; P.C Hägele; L.M Beck 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 462 KB

Geometric algorithms for the conformatio

Geometric algorithms for the conformational analysis of long protein loops

✍ J. Cortés; T. Siméon; M. Remaud-Siméon; V. Tran 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 384 KB

## Abstract The efficient filtering of unfeasible conformations would considerably benefit the exploration of the conformational space when searching for minimum energy structures or during molecular simulation. The most important conditions for filtering are the maintenance of molecular chain inte

An ant algorithm for the conformational

An ant algorithm for the conformational analysis of flexible molecules

✍ Frits Daeyaert; Marc De Jonge; Luc Koymans; Maarten Vinkers 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 592 KB

## Abstract Originally, the ant system was developed for optimization in discrete search spaces such as the traveling salesman problem. We detail our adaptation of the algorithm to optimization in the continuous search space of conformational analysis. The parameters of the algorithm were tuned usi

Parallel algorithm for efficient calcula

Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates

✍ Nakamura, Shugo; Ikeguchi, Mitsunori; Shimizu, Kentaro 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 219 KB 👁 1 views

A parallel algorithm for efficient calculation of the second Ž . derivatives Hessian of the conformational energy in internal coordinates is proposed. This parallel algorithm is based on the masterrslave model. A master processor distributes the calculations of components of the Hessian to one or mo

A Conformational Analysis Method for Und

A Conformational Analysis Method for Understanding the Energy Landscapes of Clusters

✍ Longjiu Cheng; Wensheng Cai ; Xueguang Shao 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 437 KB 👁 1 views

## Abstract A newly developed unbiased structural optimization method, named dynamic lattice searching (DLS), is proposed as an approach for conformational analysis of atomic/molecular clusters and used in understanding the energy landscape of large clusters. The structures of clusters are describe

Construction and Analysis of LifsonRoig

Construction and Analysis of LifsonRoig Models for the Helical Conformations of α-Peptides

✍ Daniel S. Kemp 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 German ⚖ 432 KB

## Abstract New forms of __Lifson____Roig__ algorithms are introduced for modeling stabilities of helices formed by polypeptides derived from __α__‐amino acids. The principles of constructing and generalizing these algorithms are developed, and their application to modeling of circular dichroism e