TY - JOUR
T1 - Atomistic simulations of reactive processes in the gas- and condensed-phase
AU - Cazade, Pierre André
AU - Huang, Jing
AU - Yosa, Juvenal
AU - Szymczak, Jaroslaw J.
AU - Meuwly, Markus
PY - 2012/4
Y1 - 2012/4
N2 - This review focuses on force-field-based approaches to investigate - through computer simulations - reactive processes in chemical and biological systems. Both, reactions in the gas-phase and in condensed-phase environments are discussed and opportunities and the potential for further developments are pointed out. Where available, results are compared with alternative methods and the advantages and drawbacks of the methods are compared. Particular applications include vibrationally and electronically induced (photo)dissociation of small molecules, proton transfer in the gas- and condensed phase and ligand un- and re-binding in proteins.
AB - This review focuses on force-field-based approaches to investigate - through computer simulations - reactive processes in chemical and biological systems. Both, reactions in the gas-phase and in condensed-phase environments are discussed and opportunities and the potential for further developments are pointed out. Where available, results are compared with alternative methods and the advantages and drawbacks of the methods are compared. Particular applications include vibrationally and electronically induced (photo)dissociation of small molecules, proton transfer in the gas- and condensed phase and ligand un- and re-binding in proteins.
KW - Force Field
KW - Ligand Binding
KW - Molecular Dynamics
KW - Proton Transfer
KW - Reactive MD
UR - http://www.scopus.com/inward/record.url?scp=84863845254&partnerID=8YFLogxK
U2 - 10.1080/0144235X.2012.694694
DO - 10.1080/0144235X.2012.694694
M3 - Review article
AN - SCOPUS:84863845254
SN - 0144-235X
VL - 31
SP - 235
EP - 264
JO - International Reviews in Physical Chemistry
JF - International Reviews in Physical Chemistry
IS - 2
ER -