title: Long-time molecular dynamics simulations of botulinum biotoxin type-A at different pH values and temperatures.
abstract: Botulinum neurotoxins type A (BoNT/A) are highly potent toxins, but are also useful in the treatment of illnesses. We studied the properties of BoNT/A at various temperatures and pH values in order to understand its toxicity and structure variations. The pH values of the environment of BoNT/A are obtained by changing the protonation states of certain titratable residue groups. Our results show that certain parts of the protein are active at acidic pH environments or at high temperatures. The protein is more stable in neutral environments at normal human body temperature, whereas, at high temperature, the protein is more stable in acidic environments. Also, the three domains of the protein tend to have relative motion rather than within individual domains.
authors.affiliation: Department of Physics, Stony Brook University, Stony Brook, NY 11794, USA. xinchen@ic.sunysb.edu
authors.forename: Xin
authors.initials: X
authors.lastname: Chen
authors.forename: Yuefan
authors.initials: Y
authors.lastname: Deng
mesh_terms: D019274:Botulinum Toxins, Type A / Q000737:chemistry* / Q000633:toxicity; D003014:Clostridium botulinum / Q000737:chemistry / Q000472:pathogenicity; D003198:Computer Simulation; D006801:Humans; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D009498:Neurotoxins / Q000737:chemistry / Q000633:toxicity; D017510:Protein Folding; D017434:Protein Structure, Tertiary; D013696:Temperature; D013816:Thermodynamics
chemical_list: D009498:Neurotoxins; D019274:Botulinum Toxins, Type A