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Biomolecular Structure Prediction Stochastic Optimization Methods
Author(s) -
Schug A.,
Fischer B.,
Verma A.,
Merlitz H.,
Wenzel W.,
Schoen G.
Publication year - 2005
Publication title -
advanced engineering materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.938
H-Index - 114
eISSN - 1527-2648
pISSN - 1438-1656
DOI - 10.1002/adem.200500141
Subject(s) - in silico , folding (dsp implementation) , drug design , computational biology , protein folding , rational design , computer science , biological system , biochemical engineering , nanotechnology , bioinformatics , materials science , chemistry , biology , engineering , gene , biochemistry , electrical engineering
Biomolecular structure prediction remains an important challenge to biophysical chemistry. We recently developed an all‐atom free energy forcefield (PFF01) for protein structure prediction with stochastic optimization methods. We review recent studies, which demonstrated all‐atom folding of several proteins and summarize recent progress for in‐silico high‐throughput screening strategies for rational drug design, which are also based on the use of stochastic optimization methods to determine the conformation of the receptor‐ligand complex.