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Tinker (software)
Tinker, previously stylized as TINKER, is a suite of computer software applications for molecular dynamics simulation. The codes provide a complete and general set of tools for molecular mechanics and molecular dynamics, with some special features for biomolecules. The core of the software is a modular set of callable routines which allow manipulating coordinates and evaluating potential energy and derivatives via straightforward means. Tinker works on Windows, macOS, Linux and Unix. The source code is available free of charge to non-commercial users under a proprietary license. The code is written in portable FORTRAN 77, Fortran 95 or CUDA with common extensions, and some C. Core developers are: (athe Jay Ponder lab at the Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri. Laboratory head Ponder is Full Professor of Chemistry, and of Biochemistry & Molecular Biophysics; (bthe Pengyu Ren lab at the Department of Biomedical Engineering Universit ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Washington University In St
Washington commonly refers to: * Washington (state), United States * Washington, D.C., the capital of the United States ** A metonym for the federal government of the United States ** Washington metropolitan area, the metropolitan area centered on Washington, D.C. * George Washington George Washington (February 22, 1732, 1799) was an American military officer, statesman, and Founding Father who served as the first president of the United States from 1789 to 1797. Appointed by the Continental Congress as commander of th ... (1732–1799), the first president of the United States Washington may also refer to: Places England * Washington, Tyne and Wear, a town in the City of Sunderland metropolitan borough ** Washington Old Hall, ancestral home of the family of George Washington * Washington, West Sussex, a village and civil parish Greenland * Cape Washington, Greenland * Washington Land Philippines *New Washington, Aklan, a municipality *Washington, a barangay in Catar ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Biomolecules
A biomolecule or biological molecule is a loosely used term for molecules present in organisms that are essential to one or more typically biological processes, such as cell division, morphogenesis, or development. Biomolecules include large macromolecules (or polyelectrolytes) such as proteins, carbohydrates, lipids, and nucleic acids, as well as small molecules such as primary metabolites, secondary metabolites and natural products. A more general name for this class of material is biological materials. Biomolecules are an important element of living organisms, those biomolecules are often endogenous, produced within the organism but organisms usually need exogenous biomolecules, for example certain nutrients, to survive. Biology and its subfields of biochemistry and molecular biology study biomolecules and their reactions. Most biomolecules are organic compounds, and just four elements—oxygen, carbon, hydrogen, and nitrogen—make up 96% of the human body's mass. But ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Simulated Annealing
Simulated annealing (SA) is a probabilistic technique for approximating the global optimum of a given function. Specifically, it is a metaheuristic to approximate global optimization in a large search space for an optimization problem. It is often used when the search space is discrete (for example the traveling salesman problem, the boolean satisfiability problem, protein structure prediction, and job-shop scheduling). For problems where finding an approximate global optimum is more important than finding a precise local optimum in a fixed amount of time, simulated annealing may be preferable to exact algorithms such as gradient descent or branch and bound. The name of the algorithm comes from annealing in metallurgy, a technique involving heating and controlled cooling of a material to alter its physical properties. Both are attributes of the material that depend on their thermodynamic free energy. Heating and cooling the material affects both the temperature and the the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Truncated Newton Method
The Truncated Newton Method originated in a paper by Ron Dembo and Trond Steihaug first published in Mathematical Programming (Dembo, R.S., Steihaug, T. Truncated-Newton algorithms for large-scale unconstrained optimization. Mathematical Programming 26, 190–212)'. Convergence results for this algorithm can be found in: Dembo, Ron S., Stanley C. Eisenstat, and Trond Steihaug. "Inexact newton methods." SIAM Journal on Numerical analysis 19.2 (1982): 400-408. Also known as Hessian-free optimization, are a family of optimization algorithms designed for optimizing non-linear functions with large numbers of independent variables. A truncated Newton method consists of repeated application of an iterative optimization algorithm to approximately solve Newton's equations, to determine an update to the function's parameters. The inner solver is ''truncated'', i.e., run for only a limited number of iterations. It follows that, for truncated Newton methods to work, the inner solver needs to pro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cartesian Coordinate System
A Cartesian coordinate system (, ) in a plane is a coordinate system that specifies each point uniquely by a pair of numerical coordinates, which are the signed distances to the point from two fixed perpendicular oriented lines, measured in the same unit of length. Each reference coordinate line is called a ''coordinate axis'' or just ''axis'' (plural ''axes'') of the system, and the point where they meet is its ''origin'', at ordered pair . The coordinates can also be defined as the positions of the perpendicular projections of the point onto the two axes, expressed as signed distances from the origin. One can use the same principle to specify the position of any point in three-dimensional space by three Cartesian coordinates, its signed distances to three mutually perpendicular planes (or, equivalently, by its perpendicular projection onto three mutually perpendicular lines). In general, ''n'' Cartesian coordinates (an element of real ''n''-space) specify the point in an ' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GPUs
A graphics processing unit (GPU) is a specialized electronic circuit designed to manipulate and alter memory to accelerate the creation of images in a frame buffer intended for output to a display device. GPUs are used in embedded systems, mobile phones, personal computers, workstations, and game consoles. Modern GPUs are efficient at manipulating computer graphics and image processing. Their parallel structure makes them more efficient than general-purpose central processing units (CPUs) for algorithms that process large blocks of data in parallel. In a personal computer, a GPU can be present on a video card or embedded on the motherboard. In some CPUs, they are embedded on the CPU die. In the 1970s, the term "GPU" originally stood for ''graphics processor unit'' and described a programmable processing unit independently working from the CPU and responsible for graphics manipulation and output. Later, in 1994, Sony used the term (now standing for ''graphics processing unit'') ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CPus
A central processing unit (CPU), also called a central processor, main processor or just processor, is the electronic circuitry that executes instructions comprising a computer program. The CPU performs basic arithmetic, logic, controlling, and input/output (I/O) operations specified by the instructions in the program. This contrasts with external components such as main memory and I/O circuitry, and specialized processors such as graphics processing units (GPUs). The form, design, and implementation of CPUs have changed over time, but their fundamental operation remains almost unchanged. Principal components of a CPU include the arithmetic–logic unit (ALU) that performs arithmetic and logic operations, processor registers that supply operands to the ALU and store the results of ALU operations, and a control unit that orchestrates the fetching (from memory), decoding and execution (of instructions) by directing the coordinated operations of the ALU, registers and other compo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
France
France (), officially the French Republic ( ), is a country primarily located in Western Europe. It also comprises of Overseas France, overseas regions and territories in the Americas and the Atlantic Ocean, Atlantic, Pacific Ocean, Pacific and Indian Oceans. Its Metropolitan France, metropolitan area extends from the Rhine to the Atlantic Ocean and from the Mediterranean Sea to the English Channel and the North Sea; overseas territories include French Guiana in South America, Saint Pierre and Miquelon in the North Atlantic, the French West Indies, and many islands in Oceania and the Indian Ocean. Due to its several coastal territories, France has the largest exclusive economic zone in the world. France borders Belgium, Luxembourg, Germany, Switzerland, Monaco, Italy, Andorra, and Spain in continental Europe, as well as the Kingdom of the Netherlands, Netherlands, Suriname, and Brazil in the Americas via its overseas territories in French Guiana and Saint Martin (island), ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Paris
Paris () is the capital and most populous city of France, with an estimated population of 2,165,423 residents in 2019 in an area of more than 105 km² (41 sq mi), making it the 30th most densely populated city in the world in 2020. Since the 17th century, Paris has been one of the world's major centres of finance, diplomacy, commerce, fashion, gastronomy, and science. For its leading role in the arts and sciences, as well as its very early system of street lighting, in the 19th century it became known as "the City of Light". Like London, prior to the Second World War, it was also sometimes called the capital of the world. The City of Paris is the centre of the Île-de-France region, or Paris Region, with an estimated population of 12,262,544 in 2019, or about 19% of the population of France, making the region France's primate city. The Paris Region had a GDP of €739 billion ($743 billion) in 2019, which is the highest in Europe. According to the Economist Intelli ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Texas
Texas (, ; Spanish language, Spanish: ''Texas'', ''Tejas'') is a state in the South Central United States, South Central region of the United States. At 268,596 square miles (695,662 km2), and with more than 29.1 million residents in 2020, it is the second-largest U.S. state by both List of U.S. states and territories by area, area (after Alaska) and List of U.S. states and territories by population, population (after California). Texas shares borders with the states of Louisiana to the east, Arkansas to the northeast, Oklahoma to the north, New Mexico to the west, and the Mexico, Mexican States of Mexico, states of Chihuahua (state), Chihuahua, Coahuila, Nuevo León, and Tamaulipas to the south and southwest; and has a coastline with the Gulf of Mexico to the southeast. Houston is the List of cities in Texas by population, most populous city in Texas and the List of United States cities by population, fourth-largest in the U.S., while San Antonio is the second most pop ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Austin
Austin is the capital city of the U.S. state of Texas, as well as the seat and largest city of Travis County, with portions extending into Hays and Williamson counties. Incorporated on December 27, 1839, it is the 11th-most-populous city in the United States, the fourth-most-populous city in Texas, the second-most-populous state capital city, and the most populous state capital that is not also the most populous city in its state. It has been one of the fastest growing large cities in the United States since 2010. Downtown Austin and Downtown San Antonio are approximately apart, and both fall along the Interstate 35 corridor. Some observers believe that the two regions may some day form a new "metroplex" similar to Dallas and Fort Worth. Austin is the southernmost state capital in the contiguous United States and is considered a " Beta −" global city as categorized by the Globalization and World Cities Research Network. As of 2021, Austin had an estimated populati ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
University Of Texas In Austin
The University of Texas at Austin (UT Austin, UT, or Texas) is a public research university in Austin, Texas. It was founded in 1883 and is the oldest institution in the University of Texas System. With 40,916 undergraduate students, 11,075 graduate students and 3,133 teaching faculty as of Fall 2021, it is also the largest institution in the system. It is ranked among the top universities in the world by major college and university rankings, and admission to its programs is considered highly selective. UT Austin is considered one of the United States's Public Ivies. The university is a major center for academic research, with research expenditures totaling $679.8 million for fiscal year 2018. It joined the Association of American Universities in 1929. The university houses seven museums and seventeen libraries, including the LBJ Presidential Library and the Blanton Museum of Art, and operates various auxiliary research facilities, such as the J. J. Pickle Research Ca ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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