Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3
- 6 December 2000
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 22 (1) , 21-30
- https://doi.org/10.1002/1096-987x(20010115)22:1<21::aid-jcc3>3.0.co;2-i
Abstract
No abstract availableKeywords
This publication has 36 references indexed in Scilit:
- Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNPJournal of Computational Chemistry, 1999
- Role of Proximal His93 in Nitric Oxide Binding to Metmyoglobin. Application of Continuum Solvation in Monte Carlo Protein SimulationsBiochemistry, 1999
- Cytochrome P-450 Catalyzed Insecticide Metabolism. Prediction of Regio- and Stereoselectivity in the Primer Metabolism of Carbofuran: A Theoretical StudyJournal of the American Chemical Society, 1997
- Low Mode Search. An Efficient, Automated Computational Method for Conformational Analysis: Application to Cyclic and Acyclic Alkanes and Cyclic PeptidesJournal of the American Chemical Society, 1996
- Harmonic analysis of large systems. III. Comparison with molecular dynamicsJournal of Computational Chemistry, 1995
- Harmonic analysis of large systems. II. Comparison of different protein modelsJournal of Computational Chemistry, 1995
- Harmonic analysis of large systems. I. MethodologyJournal of Computational Chemistry, 1995
- Comprehensive conformational analysis of the four- to twelve-membered ring cycloalkanes: identification of the complete set of interconversion pathways on the MM2 potential energy hypersurfaceJournal of the American Chemical Society, 1993
- Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helixMacromolecules, 1984
- Method for estimating the configurational entropy of macromoleculesMacromolecules, 1981