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Alexander D. MacKerell, Jr.
Alexander D. MacKerell, Jr. is an American biophysicist who is the Grollman-Glick Professor of Pharmaceutical Sciences at the University of Maryland, Baltimore (UMB) and the Director of the Computer-Aided Drug Design (CADD) Center at UMB. He is also the Co-Founder and Chief Scientific Officer of the drug design tech company SilcsBio. In 2022, MacKerell was awarded the prestigious American Chemical Society Award for Computers in Chemical and Pharmaceutical Research. Education and early career Alexander D. MacKerell, Jr. began his post-secondary education at Rowan College of South Jersey, then Gloucester County College. He obtained an associate degree in biology in 1979, then a bachelor's degree in chemistry from the University of Hawaiʻi at Mānoa in 1981. MacKerell returned to New Jersey and enrolled at Rutgers University to work on a PhD under biochemist Regina Pietruszko, which he completed in 1985. MacKerell held a postdoctoral fellowship at the Karolinska Institute under Rud ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CREDENTIAL
A credential is a piece of any document that details a qualification, competence, or authority issued to an individual by a third party with a relevant or ''de facto'' authority or assumed competence to do so. Examples of credentials include academic diplomas, academic degrees, Professional certification, certifications, security clearances, Identity document, identification documents, badges, passwords, user names, key (lock), keys, power of attorney, powers of attorney, and so on. Sometimes publications, such as scientific papers or books, may be viewed as similar to credentials by some people, especially if the publication was peer reviewed or made in a well-known Academic journal, journal or reputable publisher. Types and documentation of credentials A person holding a credential is usually given documentation or secret knowledge (''e.g.,'' a password or key) as proof of the credential. Sometimes this proof (or a copy of it) is held by a third, trusted party. While in some c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamics (mechanics), dynamic "evolution" of the system. In the most common version, the trajectory, trajectories of atoms and molecules are determined by Numerical integration, numerically solving Newton's laws of motion, Newton's equations of motion for a system of interacting particles, where Force (physics), forces between the particles and their potential energy, potential energies are often calculated using interatomic potentials or molecular mechanics, molecular mechanical Force field (chemistry), force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analyt ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Oregon Health & Science University
Oregon Health & Science University (OHSU) is a public university, public research university, research university focusing primarily on health sciences with a main campus, including two hospitals, in Portland, Oregon. The institution was founded in 1887 as the University of Oregon Medical Department and later became the University of Oregon Medical School. In 1974, the campus became an independent, self-governed institution called the University of Oregon Health Sciences Center, combining state dentistry, medicine, nursing, and public health programs into a single center. It was renamed Oregon Health Sciences University in 1981 and took its current name in 2001, as part of a merger with the Oregon Graduate Institute (OGI), in Hillsboro, Oregon, Hillsboro. The university has several partnership programs including a joint PharmD Pharmacy program with Oregon State University in Corvallis, Oregon, Corvallis. It is designated as a "Special Focus – Research Institution" according to t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
PLOS Computational Biology
''PLOS Computational Biology'' is a monthly peer-reviewed open access scientific journal covering computational biology. It was established in 2005 by the Public Library of Science in association with the International Society for Computational Biology (ISCB) in the same format as the previously established ''PLOS Biology'' and '' PLOS Medicine''. The founding editor-in-chief was Philip Bourne and the current ones are Feilim Mac Gabhann and Jason Papin. Format The journal publishes both original research and review articles. All articles are open access and licensed under the Creative Commons Attribution License. Since its inception, the journal has published the ''Ten Simple Rules'' series of practical guides, which has subsequently become one of the journal's most read article series. The ''Ten Simple Rules'' series then led to the ''Quick Tips'' collection, whose articles contain recommendations on computational practices and methods, such as dimensionality reduction for ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Computational Chemistry
The ''Journal of Computational Chemistry'' is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics. According to the ''Journal Citation Reports'', the journal has a 2020 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a type of journal ranking. Journals with higher impact factor values are considered more prestigious or important within their field. The Impact Factor of a journa ... of 3.376, ranking it 80th out of 179 journals in the category "Chemistry, Multidisciplinary". References External links * Chemistry journa ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polarizability
Polarizability usually refers to the tendency of matter, when subjected to an electric field, to acquire an electric dipole moment in proportion to that applied field. It is a property of particles with an electric charge. When subject to an electric field, the negatively charged electrons and positively charged atomic nuclei are subject to opposite forces and undergo Electric dipole moment, charge separation. Polarizability is responsible for a material's dielectric constant and, at high (optical) frequencies, its refractive index. The polarizability of an atom or molecule is defined as the ratio of its induced dipole moment to the local electric field; in a crystalline solid, one considers the dipole moment per unit cell. Note that the local electric field seen by a molecule is generally different from the macroscopic electric field that would be measured externally. This discrepancy is taken into account by the Clausius–Mossotti relation (below) which connects the bulk behavi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Drude Particle
Drude particles are model oscillators used to simulate the effects of electronic polarizability in the context of a classical molecular mechanics force field. They are inspired by the Drude model of mobile electrons and are used in the computational study of proteins, nucleic acids, and other biomolecules. Classical Drude oscillator Most force fields in current practice represent individual atoms as point particles interacting according to the laws of Newtonian mechanics. To each atom, a single electric charge is assigned that doesn't change during the course of the simulation. However, such models cannot have induced dipoles or other electronic effects due to a changing local environment. Classical Drude particles are massless virtual sites carrying a partial electric charge, attached to individual atoms via a harmonic spring. The spring constant and relative partial charges on the atom and associated Drude particle determine its response to the local electrostatic field, serving ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organic Chemistry
Organic chemistry is a subdiscipline within chemistry involving the science, scientific study of the structure, properties, and reactions of organic compounds and organic matter, organic materials, i.e., matter in its various forms that contain carbon atoms.Clayden, J.; Greeves, N. and Warren, S. (2012) ''Organic Chemistry''. Oxford University Press. pp. 1–15. . Study of structure determines their structural formula. Study of properties includes Physical property, physical and Chemical property, chemical properties, and evaluation of Reactivity (chemistry), chemical reactivity to understand their behavior. The study of organic reactions includes the organic synthesis, chemical synthesis of natural products, drugs, and polymers, and study of individual organic molecules in the laboratory and via theoretical (in silico) study. The range of chemicals studied chemistry includes hydrocarbons (compounds containing only carbon and hydrogen) as well as compounds based on carbon, but a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Carbohydrate
A carbohydrate () is a biomolecule composed of carbon (C), hydrogen (H), and oxygen (O) atoms. The typical hydrogen-to-oxygen atomic ratio is 2:1, analogous to that of water, and is represented by the empirical formula (where ''m'' and ''n'' may differ). This formula does not imply direct covalent bonding between hydrogen and oxygen atoms; for example, in , hydrogen is covalently bonded to carbon, not oxygen. While the 2:1 hydrogen-to-oxygen ratio is characteristic of many carbohydrates, exceptions exist. For instance, uronic acids and deoxy-sugars like fucose deviate from this precise stoichiometric definition. Conversely, some compounds conforming to this definition, such as formaldehyde and acetic acid, are not classified as carbohydrates. The term is predominantly used in biochemistry, functioning as a synonym for saccharide (), a group that includes sugars, starch, and cellulose. The saccharides are divided into four chemical groups: monosaccharides, disaccharides, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nucleic Acid
Nucleic acids are large biomolecules that are crucial in all cells and viruses. They are composed of nucleotides, which are the monomer components: a pentose, 5-carbon sugar, a phosphate group and a nitrogenous base. The two main classes of nucleic acids are deoxyribonucleic acid (DNA) and ribonucleic acid (RNA). If the sugar is ribose, the polymer is RNA; if the sugar is deoxyribose, a variant of ribose, the polymer is DNA. Nucleic acids are chemical compounds that are found in nature. They carry information in cells and make up genetic material. These acids are very common in all living things, where they create, encode, and store information in every living cell of every outline of life forms, life-form on Earth. In turn, they send and express that information inside and outside the cell nucleus. From the inner workings of the cell to the young of a living thing, they contain and provide information via the nucleic acid sequence. This gives the RNA and DNA their unmistakable 'la ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
