Crown graphene nanomeshes: Highly stable chelation-doped semiconducting materials
- Ahmed A. Maarouf
- Razvan A. Nistor
- et al.
- 2013
- JCTC
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29 results at JCTC
Regularizing binding energy distributions and the hydration free energy of protein cytochrome C from all-atom simulations
- Valéry Weber
- D. Asthagiri
- 2012
- JCTC
On the use of experimental observations to bias simulated ensembles
- Jed W. Pitera
- John D. Chodera
- 2012
- JCTC
Reaction dynamics of atp hydrolysis in actin determined by ab initio molecular dynamics simulations
- Holly Freedman
- Teodoro Laino
- et al.
- 2012
- JCTC
Molecular dynamics simulations of star polymeric molecules with diblock arms, a comparative study
- William C. Swope
- Amber C. Carr
- et al.
- 2012
- JCTC
QM/MM-based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation
- C. Ruben Vosmeer
- Ariën S. Rustenburg
- et al.
- 2012
- JCTC
Molecular dynamics with multiple time scales: How to avoid pitfalls
- Joseph A. Morrone
- Ruhong Zhou
- et al.
- 2010
- JCTC
Metadynamics simulations of enantioselective acylation give insights into the catalytic mechanism of burkholderia cepacia lipase
- Luca Bellucci
- Teodoro Laino
- et al.
- 2010
- JCTC
Use of the weighted histogram analysis method for the analysis of simulated and parallel tempering simulations
- John D. Chodera
- William C. Swope
- et al.
- 2006
- JCTC