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Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Computational biology involves the development and application of data-analytical and theoretical methods, mathematical modeling and computational simulation techniques to the study of biological, ecological, behavioral, and social systems. The field is broadly defined and includes foundations in biology, applied mathematics, statistics, biochemistry, chemistry, biophysics, molecular biology, genetics, genomics, computer science and evolution.
Systems biology is the computational and mathematical analysis and modeling of complex biological systems. It is a biology-based interdisciplinary field of study that focuses on complex interactions within biological systems, using a holistic approach to biological research.
Cheminformatics is the use of computer and informational techniques applied to a range of problems in the field of chemistry. These in silico techniques are used, for example, in pharmaceutical companies and academic settings in the process of drug discovery. These methods can also be used in chemical and allied industries in various other forms.
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The European Bioinformatics Institute (EMBL-EBI) is an International Governmental Organization (IGO) which, as part of the European Molecular Biology Laboratory (EMBL) family, focuses on research and services in bioinformatics. It is located on the Wellcome Genome Campus in Hinxton near Cambridge, and employs over 600 full-time equivalent (FTE) staff.
Computational genomics refers to the use of computational and statistical analysis to decipher biology from genome sequences and related data, including both DNA and RNA sequence as well as other "post-genomic" data. These, in combination with computational and statistical approaches to understanding the function of the genes and statistical association analysis, this field is also often referred to as Computational and Statistical Genetics/genomics. As such, computational genomics may be regarded as a subset of bioinformatics and computational biology, but with a focus on using whole genomes to understand the principles of how the DNA of a species controls its biology at the molecular level and beyond. With the current abundance of massive biological datasets, computational studies have become one of the most important means to biological discovery.
Michael Spencer Waterman is a Professor of Biology, Mathematics and Computer Science at the University of Southern California (USC), where he holds an Endowed Associates Chair in Biological Sciences, Mathematics and Computer Science. He previously held positions at Los Alamos National Laboratory and Idaho State University.
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CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical Hamiltonians, and Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).
Professor Nils Gunnar Hansson von Heijne, born June 10, 1951 in Gothenburg, is a Swedish scientist working on signal peptides, membrane proteins and bioinformatics at the Stockholm Center for Biomembrane Research at Stockholm University.
Christopher Boyce Burge is Professor of Biology and Biological Engineering at Massachusetts Institute of Technology.
Molecular recognition features (MoRFs) are small intrinsically disordered regions in proteins that undergo a disorder-to-order transition upon binding to their partners. MoRFs are implicated in protein-protein interactions, which serve as the initial step in molecular recognition. MoRFs are disordered prior binding to their partners, whereas they form a common 3D structure after interacting with their partners. As MoRF regions tend to resemble disordered proteins with some characteristics of ordered proteins, they can be classified as existing in an extended semi-disordered state.
Ron Shamir is an Israeli professor of computer science known for his work in graph theory and in computational biology. He holds the Raymond and Beverly Sackler Chair in Bioinformatics, and is the founder and head of the Edmond J. Safra Center for Bioinformatics at Tel Aviv University.
The Basel Computational Biology Conference is a scientific meeting on the subjects of bioinformatics and computational biology. It covers a wide spectrum of disciplines, including bioinformatics, computational biology, genomics, computational structural biology, and systems biology. The conference is organized biannually by the SIB Swiss Institute of Bioinformatics in Basel, Switzerland. The next edition will take place 12–15 September 2017 at the Congress Center Basel.
Martin Vingron is an Austrian mathematician working in the fields of bioinformatics and computational biology. Since 2000, he has been Director of the Max Planck Institute for Molecular Genetics.
References
- ↑ "'Molecular computers' act as tiny ID tags". New Scientist. 3 September 2006. Retrieved 3 September 2006.
- ↑ Kewal K. Jain - The Handbook of Nanomedicine 2017- Page 37 Molecular computational identification, based on molecular logic and computation, has been applied on nanoscale....
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