A5015721227- Computational Drug Discovery Methods
- Data Visualization and Analytics
- Photochromic and Fluorescence Chemistry
- Photosynthetic Processes and Mechanisms
- Advanced Text Analysis Techniques
- Theoretical and Computational Physics
- Generative Adversarial Networks and Image Synthesis
- Advanced Clustering Algorithms Research
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Photoreceptor and optogenetics research
- Topological and Geometric Data Analysis
- Aesthetic Perception and Analysis
- Bioinformatics and Genomic Networks
- bioluminescence and chemiluminescence research
- Radical Photochemical Reactions
- Music and Audio Processing
- Bioactive Compounds and Antitumor Agents
- Complex Network Analysis Techniques
- Bayesian Modeling and Causal Inference
- Enzyme Structure and Function
Italian Institute of Technology
2017-2023
Scuola Internazionale Superiore di Studi Avanzati
2014
The binding and release of ligands from their protein targets is central to fundamental biological processes as well drug discovery. Photopharmacology introduces chemical triggers that allow the changing ligand affinities thus activity by light. Insight into molecular mechanisms photopharmacology largely missing because relevant transitions during light-triggered reaction cannot be resolved conventional structural biology. Using time-resolved serial crystallography at a synchrotron X-ray...
Many recently introduced enhanced sampling techniques are based on biasing coarse descriptors (collective variables) of a molecular system the fly. Sometimes calculation such collective variables is expensive and becomes bottleneck in dynamics simulations. An algorithm to treat smooth forces within multiple time step framework here discussed. The implementation simple allows speed up when employed. gain can be substantial using massively parallel or GPU-based software. Moreover, theoretical...
Abstract Computational intelligence, particularly deep learning, offers powerful tools for discriminating and generating samples such as images. Deep learning methods have been used in different artistic contexts neural style transfer, recognition, musical genre recognition. Using a constrained manifold analysis protocol, we discuss to what extent spaces induced by deep-learning convolutional networks can capture historical/stylistic progressions music visual art. We use path-finding...
In this paper, we introduce the concept of principal paths in data space; show that is a well-characterized problem from point view cognition, and it can lead to salient insights analyzed enabling topological/holistic descriptions. These paths, interestingly, be interpreted as local curves, suggest they are analogous what, statistical mechanics realm, called minimum free-energy paths. Here, move physics space compute them both original kernel space. The algorithm regularized version...
Clustering samples according to an effective metric and/or vector space representation is a challenging unsupervised learning task with wide spectrum of applications.Among several clustering algorithms, k-means and its kernelized version have still audience because their conceptual simplicity efficacy.However, the systematic application hampered by inherent square scaling in memory number samples.In this contribution, we devise approximate strategy minimize kernel cost function which...
Abstract The binding and release of ligands from their protein targets is central to fundamental biological processes as well drug discovery. Photopharmacology introduces chemical triggers that allow the changing ligand affinities thus activity by light. Insight into molecular mechanisms photopharmacology largely missing because relevant transitions during light-triggered reaction cannot be resolved conventional structural biology. Using time-resolved serial crystallography at a synchrotron...
Abstract The binding and release of ligands from their protein targets is central to fundamental biological processes as well drug discovery. Photopharmacology introduces chemical triggers that allow the changing ligand affinities thus activity by light. Insight into molecular mechanisms photopharmacology largely missing because relevant transitions during light-triggered reaction cannot be resolved conventional structural biology. Using time-resolved serial crystallography at a synchrotron...