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Romain Amyot, Noriyuki Kodera and Holger Flechsig
Simulation of atomic force microscopy (AFM) computationally emulates experimental scanning of a biomolecular structure to produce topographic images that can be correlated with measured images. Its application to the enormous amount of available high-res...
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Yifei Wang, Shiyang Chen, Guobin Chen, Ethan Shurberg, Hang Liu and Pengyu Hong
This work considers the task of representation learning on the attributed relational graph (ARG). Both the nodes and edges in an ARG are associated with attributes/features allowing ARGs to encode rich structural information widely observed in real appli...
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Michaela Cellina, Maurizio Cè, Marco Alì, Giovanni Irmici, Simona Ibba, Elena Caloro, Deborah Fazzini, Giancarlo Oliva and Sergio Papa
Digital twins are virtual replicas of physical objects or systems. This new technology is increasingly being adopted in industry to improve the monitoring and efficiency of products and organizations. In healthcare, digital human twins (DHTs) represent v...
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André Lanrezac, Benoist Laurent, Hubert Santuz, Nicolas Férey and Marc Baaden
(1) Background: We developed an algorithm to perform interactive molecular simulations (IMS) of protein alignment in membranes, allowing on-the-fly monitoring and manipulation of such molecular systems at various scales. (2) Methods: UnityMol, an advance...
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Damianos P. Melidis and Wolfgang Nejdl
Predicting biological properties of unseen proteins is shown to be improved by the use of protein sequence embeddings. However, these sequence embeddings have the caveat that biological metadata do not exist for each amino acid, in order to measure the q...
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Mikhail K. Glagolev,Valentina V. Vasilevskaya
Pág. 103 - 106
An algorithm is proposed to convert the coarse-grained A-graft-B model of polylactic acid into the atomistic representation. In the A-graft-B model the atoms of the backbone are mapped onto A beads, which form the linear backbone of the coarse-grained ma...
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Joseph F. Rudzinski and Tristan Bereau
Coarse-grained molecular simulation models can provide significant insight into the complex behavior of protein systems, but suffer from an inherently distorted description of dynamical properties. We recently demonstrated that, for a heptapeptide of ala...
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Giovanni Ciccotti and Mauro Ferrario
A dynamical system submitted to holonomic constraints is Hamiltonian only if considered in the reduced phase space of its generalized coordinates and momenta, which need to be defined ad hoc in each particular case. However, specially in molecular simula...
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Simeone Marino and Denise E. Kirschner
Tuberculosis (TB) is a world-wide health problem with approximately 2 billion people infected with Mycobacterium tuberculosis (Mtb, the causative bacterium of TB). The pathologic hallmark of Mtb infection in humans and Non-Human Primates (NHPs) is the fo...
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Edo S. Boek, Dmitry S. Yakovlev and Thomas F. Headen
Pág. 1209 - 1219
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