NANO-D - 2018 - Annual activity report

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NANO-D

NANO-D - 2018

Project-Team Nano-d

Team, Visitors, External Collaborators

Overall Objectives

Research Program

Highlights of the Year

New Software and Platforms

New Results

Generating conformational transition paths with low potential-energy barriers for proteins
ART-RRT: As-Rigid-As-Possible Exploration of Ligand Unbinding Pathways
Atomistic modelling and simulation of transmission electron microscopy images: application to intrinsic defects of graphene
Impact of hydrogen on graphene-based materials: atomistic modeling and simulation of HRSTEM images.
Atomistic modelling of diamond-type Si $_{x}$ Ge $_{y}$ C $_{z}$ Sn $_{1 - x - y - z}$ crystals for realistic transmission electron microscopy image simulations
Analytical symmetry detection method AnAnaS
Deep Learning for Symmetry detection
New method for protein model quality assessment Ornate

Partnerships and Cooperations

Dissemination

Bibliography

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2018 Project-Team Activity Report

NANO-D

Algorithms for Modeling and Simulation of Nanosystems

Research centre: Grenoble - Rhône-Alpes

In partnership with: CNRS

In collaboration with: Laboratoire Jean Kuntzmann (LJK)

Field: Applied Mathematics, Computation and Simulation

Theme: Numerical schemes and simulations

Keywords:

Computer Science and Digital Science:

A3.4.1. - Supervised learning
A3.4.6. - Neural networks
A5.5.1. - Geometrical modeling
A6.1.4. - Multiscale modeling
A6.1.5. - Multiphysics modeling
A9. - Artificial intelligence

Other Research Topics and Application Domains:

B1.1.1. - Structural biology
B1.1.7. - Bioinformatics
B2.6.3. - Biological Imaging