MoMA-LigPath: A web server to simulate protein-ligand unbinding

Protein-ligand interactions taking place far away from the active site, during ligand binding or release, may determine molecular specificity and activity. However, obtaining information about these interactions with experimental or computational methods remains difficult. The computational tool presented in this paper, MoMA-LigPath, is based on a mechanistic representation of the molecular system, considering partial flexibility, and on the application of a robotics-inspired algorithm to explore the conformational space. Such a purely geometric approach, together with the efficiency of the exploration algorithm, enables the simulation of ligand unbinding within very short computing time. Ligand unbinding pathways generated by MoMA-LigPath are a first approximation that can provide very useful information about protein-ligand interactions. When needed, this approximation can be subsequently refined and analyzed using state-of-the-art energy models and molecular modeling methods. MoMA-LigPath is available at http://moma.laas.fr. The web server is free and open to all users, with no login requirement

Euclidean distance geometry and applications

Euclidean distance geometry is the study of Euclidean geometry based on the concept of distance. This is useful in several applications where the input data consists of an incomplete set of distances, and the output is a set of points in Euclidean space that realizes the given distances. We survey some of the theory of Euclidean distance geometry and some of the most important applications: molecular conformation, localization of sensor networks and statics.Comment: 64 pages, 21 figure

Extremal Configurations of Hinge Structures

We study body-and-hinge and panel-and-hinge chains in R^d, with two marked points: one on the first body, the other on the last. For a general chain, the squared distance between the marked points gives a Morse-Bott function on a torus configuration space. Maximal configurations, when the distance between the two marked points reaches a global maximum, have particularly simple geometrical characterizations. The three-dimensional case is relevant for applications to robotics and molecular structures

Parallelizing RRT on distributed-memory architectures

This paper addresses the problem of improving the performance of the Rapidly-exploring Random Tree (RRT) algorithm by parallelizing it. For scalability reasons we do so on a distributed-memory architecture, using the message-passing paradigm. We present three parallel versions of RRT along with the technicalities involved in their implementation. We also evaluate the algorithms and study how they behave on different motion planning problems

Towards retrieving force feedback in robotic-assisted surgery: a supervised neuro-recurrent-vision approach

Robotic-assisted minimally invasive surgeries have gained a lot of popularity over conventional procedures as they offer many benefits to both surgeons and patients. Nonetheless, they still suffer from some limitations that affect their outcome. One of them is the lack of force feedback which restricts the surgeon's sense of touch and might reduce precision during a procedure. To overcome this limitation, we propose a novel force estimation approach that combines a vision based solution with supervised learning to estimate the applied force and provide the surgeon with a suitable representation of it. The proposed solution starts with extracting the geometry of motion of the heart's surface by minimizing an energy functional to recover its 3D deformable structure. A deep network, based on a LSTM-RNN architecture, is then used to learn the relationship between the extracted visual-geometric information and the applied force, and to find accurate mapping between the two. Our proposed force estimation solution avoids the drawbacks usually associated with force sensing devices, such as biocompatibility and integration issues. We evaluate our approach on phantom and realistic tissues in which we report an average root-mean square error of 0.02 N.Peer ReviewedPostprint (author's final draft