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-SAXS

Keywords: Algorithm - Bioinformatics - Structural Biology - Nanosystems - 3D - 3D modeling

Functional Description: The Pepsi-SAXS module rapidly computes small-angle X-ray scattering profiles. It is based on the spherical harmonics expansion method and interactively updates the fits if the molecular structure is modified. Multi-threading is currently only supported for Linux & macOS.

Authors: Sergey Grudinin, Mariya Garkavenko and Mohamed Nadhir Ben Hadj Abdellatif
Partner: Inria
Contact: Sergey Grudinin
URL: https://samson-connect.net/app/main?key=element&uuid=844be03b-cab2-4420-464b-6f0f9384bc4a

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