Overall Objectives
Research Program
Application Domains
New Software and Platforms
New Results
- Development of a novel minimization method
- Parallel algorithms for adaptive molecular dynamics simulations
- Adaptive Algorithms for Orbital-Free Density Functional Theory
- A crystal creator app
- Software development process improvements
- Updates to SAMSON and SAMSON Connect
- As-Rigid-As-Possible molecular interpolation paths
- As-Rigid-As-Possible molecular interpolation paths
- Refining the energy landscape sampling of protein-protein associations
- CREST: Chemical Reactivity Exploration with Stochastic Trees
- IM-UFF: extending the Universal Force Field for interactive molecular modeling
- Incremental methods for long range interactions
- Error Analysis of Modified Langevin Dynamics
- Estimating the speed-up of Adaptively Restrained Langevin Dynamics
- Stable and accurate schemes for Langevin dynamics with general kinetic energies
- Quadratic Programming Approach to Fit Protein Complexes into Electron Density Maps
- Inverse Protein Folding Problem via Quadratic Programming
- Coarse-Grained Protein Scoring Based on Geometrical Features
- Development of a Normal Modes Analysis element for SAMSON platform
- Pairwise distance potential for protein folding
- Knowledge-based scoring function for protein-ligand interactions
- Updates for the atomic typization software
- FFT-accelerated methods for fitting molecular structures into Cryo-EM maps
- Protein sequence and structure aligner for SAMSON
- Implementation of an Interactive Ramachandran Plot Element for SAMSON
Partnerships and Cooperations
Bibliography
Overall Objectives
Research Program
Application Domains
New Software and Platforms
New Results
- Development of a novel minimization method
- Parallel algorithms for adaptive molecular dynamics simulations
- Adaptive Algorithms for Orbital-Free Density Functional Theory
- A crystal creator app
- Software development process improvements
- Updates to SAMSON and SAMSON Connect
- As-Rigid-As-Possible molecular interpolation paths
- As-Rigid-As-Possible molecular interpolation paths
- Refining the energy landscape sampling of protein-protein associations
- CREST: Chemical Reactivity Exploration with Stochastic Trees
- IM-UFF: extending the Universal Force Field for interactive molecular modeling
- Incremental methods for long range interactions
- Error Analysis of Modified Langevin Dynamics
- Estimating the speed-up of Adaptively Restrained Langevin Dynamics
- Stable and accurate schemes for Langevin dynamics with general kinetic energies
- Quadratic Programming Approach to Fit Protein Complexes into Electron Density Maps
- Inverse Protein Folding Problem via Quadratic Programming
- Coarse-Grained Protein Scoring Based on Geometrical Features
- Development of a Normal Modes Analysis element for SAMSON platform
- Pairwise distance potential for protein folding
- Knowledge-based scoring function for protein-ligand interactions
- Updates for the atomic typization software
- FFT-accelerated methods for fitting molecular structures into Cryo-EM maps
- Protein sequence and structure aligner for SAMSON
- Implementation of an Interactive Ramachandran Plot Element for SAMSON
Partnerships and Cooperations
Bibliography
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