Project-Team Nano-d
Members
Overall Objectives
Overview
Research axes
Research Program
The need for practical design of nanosystems
Challenges of practical nanosystem design
Current simulation approaches
Research axes
Application Domains
Overview
Structural Biology
Pharmaceutics and Drug Design
Nano-engineering
New Software and Platforms
SAMSON
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
Regional Initiatives
National Initiatives
European Initiatives
International Initiatives
International Research Visitors
Dissemination
Promoting Scientific Activities
Teaching - Supervision - Juries
Bibliography
Publications of the year
References in notes
Inria
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Raweb 2016
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Presentation of the Project-Team NANO-D
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NANO-D Web Site
PDF
e-Pub
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Section: Partnerships and Cooperations
Regional Initiatives
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