The adaptive buffered force QM/MM method in the CP2K and amber software packages
- Letif Mones
- A. Jones
- et al.
- 2015
- Journal of Computational Chemistry
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11 results at Journal of Computational Chemistry
Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10
- Taweetham Limpanuparb
- Josh Milthorpe
- et al.
- 2014
- Journal of Computational Chemistry
Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity
- Payel Das
- Jingyuan Li
- et al.
- 2009
- Journal of Computational Chemistry
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers
- Ramkumar V. Vadali
- Yan Shi
- et al.
- 2004
- Journal of Computational Chemistry
Basis set selections for relativistic self‐consistent field calculations
- Yoon Sup Lee
- Kyoung Koo Baeck
- et al.
- 2004
- Journal of Computational Chemistry
Protein calculations on parallel processors. I. Parallel algorithm for the potential energy
- J.F. Janak
- P.C. Pattnaik
- 2004
- Journal of Computational Chemistry
Protein calculations on parallel processors. II. Parallel algorithm for the forces and molecular dynamics
- J.F. Janak
- P.C. Pattnaik
- 2004
- Journal of Computational Chemistry
Exploring the Similarities between Potential Smoothing and Simulated Annealing
- Reece K. Hart
- Rohit V. Pappu
- et al.
- 2000
- Journal of Computational Chemistry
Registration, orientation, and similarity of molecular electrostatic potentials through multipole matching
- Daniel E. Platt
- B. David Silverman
- 1996
- Journal of Computational Chemistry
Parallel direct SCF and gradient program for workstation clusters
- Stefan Brode
- Hans Horn
- et al.
- 1993
- Journal of Computational Chemistry