Molecular dynamics simulations of star polymeric molecules with diblock arms, a comparative study
- William C. Swope
- Amber C. Carr
- et al.
- 2012
- JCTC
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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