Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Designing membranes with specific binding sites for selective ion separations
A new class of membranes that can separate ions of similar size and charge is highly
desired for resource recovery, water reuse and energy storage technologies. These …
desired for resource recovery, water reuse and energy storage technologies. These …
Learning from the harvard clean energy project: The use of neural networks to accelerate materials discovery
EO Pyzer‐Knapp, K Li… - Advanced Functional …, 2015 - Wiley Online Library
Here, the employment of multilayer perceptrons, a type of artificial neural network, is
proposed as part of a computational funneling procedure for high‐throughput organic …
proposed as part of a computational funneling procedure for high‐throughput organic …
NMR as a “gold standard” method in drug design and discovery
Studying disease models at the molecular level is vital for drug development in order to
improve treatment and prevent a wide range of human pathologies. Microbial infections are …
improve treatment and prevent a wide range of human pathologies. Microbial infections are …
Computational screening of medicinal plant phytochemicals to discover potent pan-serotype inhibitors against dengue virus
M Tahir ul Qamar, A Maryam, I Muneer, F Xing… - Scientific reports, 2019 - nature.com
Emergence of Dengue as one of the deadliest viral diseases prompts the need for
development of effective therapeutic agents. Dengue virus (DV) exists in four different …
development of effective therapeutic agents. Dengue virus (DV) exists in four different …
MilkyWay-2 supercomputer: system and application
X Liao, L Xiao, C Yang, Y Lu - Frontiers of Computer Science, 2014 - Springer
Abstract On June 17, 2013, MilkyWay-2 (Tianhe-2) supercomputer was crowned as the
fastest supercomputer in the world on the 41th TOP500 list. This paper provides an overview …
fastest supercomputer in the world on the 41th TOP500 list. This paper provides an overview …
Generative models for automatic chemical design
D Schwalbe-Koda, R Gómez-Bombarelli - Machine Learning Meets …, 2020 - Springer
Materials discovery is decisive for tackling urgent challenges related to energy, the
environment, health care, and many others. In chemistry, conventional methodologies for …
environment, health care, and many others. In chemistry, conventional methodologies for …
Let's not forget tautomers
YC Martin - Journal of computer-aided molecular design, 2009 - Springer
A compound exhibits tautomerism if it can be represented by two structures that are related
by an intramolecular movement of hydrogen from one atom to another. The different …
by an intramolecular movement of hydrogen from one atom to another. The different …
Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer
Background Rearranged during transfection (RET), an oncogenic protein, is associated with
various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer …
various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer …
Application of artificial intelligence in drug discovery
Due to the heap of data sets available for drug discovery, modern drug discovery has taken
the shape of big data. Usage of Artificial intelligence (AI) can help to modify drug discovery …
the shape of big data. Usage of Artificial intelligence (AI) can help to modify drug discovery …