NANO-D - 2018 - Annual activity report

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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Section: New Software and Platforms

SAMSON-Essentials

Keywords: 3D - C++ - OpenGL - Molecular surface - Molecular simulation - Structural Biology - Chemistry - 3D modeling - Bioinformatics - Nanosystems

Functional Description: A set of SAMSON Elements that adds essential features to SAMSON such as import / export of models, import / export of documents, generators, simulators, editors, scripting, app as well as software integrations (autodock vina).

Authors: Stéphane Redon, Jocelyn Gaté, Guillaume Pages, Dmitriy Marin, Svetlana Artemova, Himani Singhal, Marc Aubert, Marc Piuzzi and Clement Beitone
Partner: Inria
Contact: Stéphane Redon
URL: http://samson-connect.net

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