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

Pepsi-SAXS

Keywords: Bioinformatics - Structural Biology - Data modeling

Functional Description: Pepsi-SAXS (PEPSI stands for Polynomial Expansions of Protein Structures and Interactions) is new implementation of the multipole-based scheme initially proposed by Stuhrmann (Stuhrmann, 1970). Overall, our method is significantly faster with a similar accuracy compared to Crysol, FoXS, and the 3D-Zernike implementation from the SAStbx package.

Participant: Sergey Grudinin
Partner: MIPT Moscow
Contact: Sergey Grudinin
Publication: Pepsi-SAXS : an adaptive method for rapid and accurate computation of small-angle X-ray scattering profiles
URL: https://team.inria.fr/nano-d/software/pepsi-saxs/

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