A novel method was introduced to enhancing conformational sampling simulations of complex molecular systems. The reference potential spatial warping algorithm-molecular dynamics (REPSWA-MD) smoothed a rough potential energy surface through a nonlinear variable transformation. Results demonstrated a dramatic improvement in the rate of barrier crossing events and the number of statistically independent conformations.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical Review Letters|
|State||Published - Mar 11 2002|
ASJC Scopus subject areas
- Physics and Astronomy(all)