A5079155945- Machine Learning in Materials Science
- Planarian Biology and Electrostimulation
- Quantum Computing Algorithms and Architecture
- Genetics, Bioinformatics, and Biomedical Research
- Plant and Biological Electrophysiology Studies
- Parallel Computing and Optimization Techniques
- Computational Drug Discovery Methods
- Microbial Natural Products and Biosynthesis
- RNA Research and Splicing
- Enzyme Catalysis and Immobilization
- Metabolism and Genetic Disorders
- Microbial metabolism and enzyme function
- Physics of Superconductivity and Magnetism
- Cancer, Lipids, and Metabolism
- Surface Chemistry and Catalysis
- Cephalopods and Marine Biology
- RNA and protein synthesis mechanisms
- Biochemical and Molecular Research
- Model Reduction and Neural Networks
- Green IT and Sustainability
- Protein Degradation and Inhibitors
- Biomedical Text Mining and Ontologies
- Nuclear Structure and Function
- IoT-based Smart Home Systems
- Natural Products and Biological Research
Los Alamos National Laboratory
2023
Tufts University
2017-2021
Temple University
2019
The Nature Conservancy
2005-2015
Norwegian University of Life Sciences
2014
Council of Science Editors
2007-2012
The University of Texas at Austin
2005
Harvard University
2000
McGill University
1998
Small molecules that induce or stabilize the association of macromolecules have proven to be useful effectors a wide variety biological processes. To date, all examples such chemical inducers dimerization involved known ligands well-characterized proteins. The generality this approach could broadened by enabling discovery heterodimerizers target having no established ligand, produce novel biologic response in screens predetermined macromolecular target. Toward end, we report construction...
Regeneration is regulated not only by chemical signals but also physical processes, such as bioelectric gradients. How these may change in the absence of normal gravitational and geomagnetic fields largely unknown. Planarian flatworms were moved to International Space Station for 5 weeks, immediately after removing their heads tails. A control group spring water remained on Earth. No manipulation planaria occurred while they orbit, space-exposed worms returned our laboratory analysis. One...
The structure−activity relationships of two series novel retinoids (2-pyrazinylcarboxamidobenzoates and β-ionylideneacetamidobenzoates) have been investigated by evaluating their ability to induce differentiation in both human promyelocytic leukemia (HL60) cells mouse embryonal carcinoma (P19) cells. most active compound (ED50 = 8.3 × 10-9 M) the 2-pyrazinylcarboxamidobenzoates is 4-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethylquinoxalyl)carboxamido]benzoic acid (9u), while analogue...
Abstract Cephalopods camouflage abilities arise from highly specialized chromatic elements in their skin, chromatophores, iridophores, and leucophores, that enable them to display complex rapidly changing color patterns. Despite the extensive study of these squid cuttlefish, full characterization individual optical response is still elusive Octopus species. We present here detailed multispectral analysis mapping bimaculoides skin allows precisely identify spatial distribution animal’s...
For a wide range of phenomena, current computational ability does not always allow for atomistic simulations high-dimensional molecular systems to reach time scales interest. Coarse-graining (CG) is an established approach alleviate the impact limits while retaining same algorithms used in simulations. It important understand how such as Langevin integrators perform on non-trivial CG systems, and particular large integration step can be without introducing unacceptable amounts error into...
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic solids such Wulff structures. also introduce build slabs orthogonal PBC vectors. methods are integrated into our code, Los Alamos Crystal Cut (LCC), which is open source thus fully available the community. Examples showing use of these given throughout manuscript.
To address the challenge of performance portability, and facilitate implementation electronic structure solvers, we developed Basic Matrix Library (BML) Parallel, Rapid O(N) Graph-based Recursive Electronic Structure Solver (PROGRESS) libraries. BML implements linear algebra operations necessary for kernels using a unified user interface various matrix formats (dense, sparse) architectures (CPUs, GPUs). Focusing on Density Functional Theory (DFT) Tight-Binding (TB) models, PROGRESS several...