Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- JCTC
Publications
32 results at JCTC
Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: Size, chirality, and coverage effects
- Jaap M H. Kroes
- Fabio Pietrucci
- et al.
- 2014
- JCTC
Path integral coarse-graining replica exchange method for enhanced sampling
- Yuxing Peng
- Zhen Cao
- et al.
- 2014
- JCTC
Crown graphene nanomeshes: Highly stable chelation-doped semiconducting materials
- Ahmed A. Maarouf
- Razvan A. Nistor
- et al.
- 2013
- 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