Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

2001 ◽  
Vol 114 (15) ◽  
pp. 6925-6936 ◽  
Author(s):  
Salomon R. Billeter ◽  
Simon P. Webb ◽  
Tzvetelin Iordanov ◽  
Pratul K. Agarwal ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Hybrid Approach ◽  
Quantum Effects ◽  
Transfer Reactions ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects ◽  
Hydrogen Transfer Reactions

scholarly journals “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

2015 ◽  
Vol 17 (22) ◽  
pp. 14355-14359 ◽  
Author(s):  
Thomas Spura ◽  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Effective Potential ◽  
Water Dimer ◽  
Coupled Cluster ◽  
Single Well ◽  
Cluster Path ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects

“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.

scholarly journals Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

2018 ◽  
Vol 9 (41) ◽  
pp. 7902-7911 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Hugo Gattuso ◽  
Daniel Roca-Sanjuán ◽  
Iñaki Tuñón ◽  
Marco Marazzi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Proton Transfers ◽  
Out Of Plane ◽  
Dynamics Simulations

Multiscale molecular dynamics simulations reveal out-of-plane distortions that favour DNA photostability. A novel photostability mechanism involving four proton transfers and triggered by a nearby Na+ ion is also unveiled.

Sign in / Sign up

Export Citation Format

Share Document