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Protein folding problem: Is it possible to predict the secondary, tertiary and quaternary structure of a polypeptide sequence based solely on the sequence and environmental information? Inverse protein-folding problem: Is it possible to design a polypeptide sequence which will adopt a given structure under certain environmental conditions?
In quantum computing, the variational quantum eigensolver (VQE) is a quantum algorithm for quantum chemistry, quantum simulations and optimization problems.It is a hybrid algorithm that uses both classical computers and quantum computers to find the ground state of a given physical system.
The software aqion is shipped with a set of example solutions (input waters) and a tutorial how to attack typical water-related problems (online-manual with about 40 examples). More examples and exercises for testing and re-run can be found in classical textbooks of hydrochemistry.
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Spectral methods can be used to solve differential equations (PDEs, ODEs, eigenvalue, etc) and optimization problems. When applying spectral methods to time-dependent PDEs, the solution is typically written as a sum of basis functions with time-dependent coefficients; substituting this in the PDE yields a system of ODEs in the coefficients ...
The plan-generate-test paradigm is the basic organization of the problem-solving method, and is a common paradigm used by both Heuristic Dendral and Meta-Dendral systems. [4] The generator (later named CONGEN) generates potential solutions for a particular problem, which are then expressed as chemical graphs in Dendral. [4]
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