The STATIS method: characterization of conformational states of flexible molecules from molecular dynamics simulations in solution.
STATIS, a data analysis method used when data can be expressed as matrices, seems particularly well suited to characterize the internal molecular motions and conformational states extracted from MD trajectories. We first outline this method and the "adapted STATIS" method. Applications are presented for 18-crown-6 (simulated for 2 nsec in acetonitrile solution) and for the (L30)2Cu+ catenate (stimulated for 150 psec in chloroform). STATIS should be valuable for the classification of molecular conformations and simplified visualization of MD trajectories.
Coquet
R
R
Laboratoire MSM, URA 422 CNRS, Institut de Chimie, Strasbourg, France.
Troxler
L
L
Wipff
G
G
D000097:Acetonitriles / Q000737:chemistry; D002725:Chloroform; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry; D008958:Models, Molecular; D008967:Molecular Biology / Q000379:methods*; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry; D012996:Solutions
D000097:Acetonitriles; D009942:Organometallic Compounds; D012996:Solutions; D003300:Copper; D002725:Chloroform; C032159:acetonitrile