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Lecture

Computational Molecular Design: Mathematical Theory, High Performance Computing, In Vivo Experiments

Description

This lecture covers Computational Molecular Design, focusing on Mathematical Theory, High Performance Computing, and In Vivo Experiments. It discusses the challenges in simulating rare events, the use of molecular dynamics simulations, and the importance of quantum corrections. The instructor presents research on stochastic multiscale problems in molecular and systems biology, with a special interest in information-based medicine.

Official source

Ontological neighbourhood

Chemistry

Organic chemistry: Organometallic chemistry

Related concepts (32)

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.

Quantum error correction

Quantum error correction (QEC) is used in quantum computing to protect quantum information from errors due to decoherence and other quantum noise. Quantum error correction is theorised as essential to achieve fault tolerant quantum computing that can reduce the effects of noise on stored quantum information, faulty quantum gates, faulty quantum preparation, and faulty measurements. This would allow algorithms of greater circuit depth. Classical error correction employs redundancy.

Quantum computing

A quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.

Mathematical and theoretical biology

Mathematical and theoretical biology, or biomathematics, is a branch of biology which employs theoretical analysis, mathematical models and abstractions of the living organisms to investigate the principles that govern the structure, development and behavior of the systems, as opposed to experimental biology which deals with the conduction of experiments to prove and validate the scientific theories. The field is sometimes called mathematical biology or biomathematics to stress the mathematical side, or theoretical biology to stress the biological side.

Quantum network

Quantum networks form an important element of quantum computing and quantum communication systems. Quantum networks facilitate the transmission of information in the form of quantum bits, also called qubits, between physically separated quantum processors. A quantum processor is a small quantum computer being able to perform quantum logic gates on a certain number of qubits. Quantum networks work in a similar way to classical networks. The main difference is that quantum networking, like quantum computing, is better at solving certain problems, such as modeling quantum systems.

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