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A novel canonical dual computational approach for prion AGAAAAGA amyloid fibril molecular modeling
Mathematical Canonical Duality Optimization Theory Two-body The-oretical Physics Structural Bioinformatics Technology
2011/10/9
Abstract: Many experimental studies have shown that the prion AGAAAAGA palindrome hydrophobic region (113-120) has amyloid fibril forming properties and plays an important role in prion diseases. Howe...
The Lennard-Jones Potential Minimization Problem for Prion AGAAAAGA Amyloid Fibril Molecular Modeling
Lennard-Jones Potential Minimization Problem Lennard-Jones Potential Well van der Waals radii
2011/7/26
The Lennard-Jones Potential Minimization Problem for Prion AGAAAAGA Amyloid Fibril Molecular Modeling.
The Lennard-Jones Potential Minimization Problem for Prion AGAAAAGA Amyloid Fibril Molecular Modeling
Lennard-Jones Potential Minimization Problem, Lennard-Jones Potential Well, van der Waals radii
2011/9/13
The simplified Lennard-Jones (LJ) potential minimization problem is minimize f(x) = 4
N
Xi=1
N
X j=1,j 1
τ 6
ij
−
1
τ 3
ij! subject to x 2 Rn,
where τij = (x3i−2−x3j...
Molecular modeling and antimycobacterial studies of Mannich bases: 5-hydroxy-2-methyl-4H-pyran-4-ones
Antimycobacterial activity DNA gyrase activity hydroxy-4H-pyran-4-one homology modeling
2011/4/6
The World Health Organization lists tuberculosis among the top 3 leading causes of death from a single infectious agent, and reported cases of multidrug-resistant tuberculosis (MDR-TB) are on the rise...
Molecular modeling of the HAMP domain of sensory rhodopsin II transducer from Natronomonas pharaonis
Molecular dynamics simulation Coiled-coil Signal transduction Homology model Af1503
2010/12/2
The halobacterial transducer of sensory rhodopsin II (HtrII) is a photosignal transducer associated with phototaxis in extreme halophiles. The HAMP domain, a linker domain in HtrII, is considered to p...
Molecular Modeling and Implications of a Bacillus α-Amylase that Acquires Enhanced Thermostability and Chelator Resistance by Deletion of an Arginine-glycine Residue
α-amylase homology modeling molecular dynamics simulation thermostability chelator resistance
2008/4/20
Resistance to chelators, as well as thermostability, of an alkaline α-amylase (AmyK, formerly named LAMY) from an alkaliphilic Bacillus sp. strain was significantly improved by deletion of Arg181-Gly1...
Entering Modeling Space An Apprenticeship in Molecular Modeling
molecular modeling molecular mechanics electronic structure
2008/4/7
Twenty years ago computer modeling had made its first major impact on the chemist’s patterns of thought. Now it is prominent in research and graduate education, and has made its presence felt througho...
Three-Dimensional Molecular Modeling of Bovine Caseins: A Refined, Energy-Minimized -Casein Structure
casein structure protein functionality milk proteins
2008/3/18
A refined three-dimensional molecular model of -casein has been produced using energy minimization techniques and a Kollman force field on a previously reported predicted three-dimensional structure. ...