D
T
Last name: DREYFUS
First name: Tom
Institution: UCA
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International audience
Motivation: Software in structural bioinformatics has mainly been application driven. To favor practitionersseeking off-the-shelf applications, but also developers seeking advanced building blocks to develop novelapplications, we undertook the design of the Structural Bioinformatics Library (SBL, http://sbl.inria.fr), a generic C++/python...
The number of local minima of the potential energy landscape (PEL) of molecular systems generallygrows exponentially with the number of degrees of freedom, so that a crucial property of PEL explorationalgorithms is their ability to identify local minima which are low lying and diverse.In this work, we present a new exploration algorithm,...
The number of local minima of the potential energy landscape (PEL) of molecular systems generally grows exponentially with the number of degrees of freedom, so that a crucial property of PEL exploration algorithms is their ability to identify local minima, which are low lying and diverse. In this work, we pres- ent a new exploration algorithm,...
We present novel algorithms and software addressing four core problemsin computational structural biology, namely analyzing a conformationalensemble, comparing two conformational ensembles, analyzing a sampledenergy landscape, and comparing two sampled energy landscapes. Usingrecent developments in computational topology, graph theory,...
The number of local minima of the PEL of molecular systems generally growsexponentially with the number of degrees of freedom, so that a crucial property of PEL explorationalgorithms is their ability to identify local minima which are low lying and diverse.In this work, we present a new exploration algorithm, retaining the ability of basin...
We present novel algorithms and software addressing four core problems in computational structural biology, namely analyzing a conformational ensemble, comparing two conformational ensembles, analyzing a sampled energy landscape, and comparing two sampled energy landscapes. Using recent developments in computational topology, graph theory, and...