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	Recognizing the Roles of Organic Chemists:Dummies
		When chemists understand the mechanisms of how these enzymes catalyze particular reactions in the cell, this knowledge can be used to design enzyme inhibitors, molecules that block the action of these enzymes.
		With the recent advances in the speed of computers, chemists have rushed to use computers to aid their own studies of atoms and molecules.
		For example, computational chemists are often interested in the three-dimensional structure of molecules and in the energies of molecules.
	www.dummies.com /WileyCDA/DummiesArticle/id-3244.html (1220 words)

	Dr. Kim Baldridge and Dr. Peter Taylor
		Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
		If computational chemistry is as important as stated by these two authors, it is certainly something that we will want to integrate into the curriculum.
		This was recognized early by most chemists, and computer modeling has rapidly become an indispensable tool of chemistry as a discipline.
	www.sdsc.edu /~kimb/background.html (1234 words)

	Women in Chemistry: M. Katharine Holloway and Chen Zhao
		Computational chemistry uses computers to make models of molecules before they are synthesized (made by a series of chemical reactions) in the laboratory.
		Since drugs, which are essentially molecules, work by interacting with other molecules in the human body, computational chemists make models both of the potential drug molecules and the molecules they want the drug to interact with in the body.
		In the early 1990s her computer simulations showed that one particular drug candidate might be good at fighting HIV, the virus that causes AIDS.
	www.chemheritage.org /women_chemistry/med/hollowayzhao.html (644 words)

	The Alchemist Newsletter: November 14, 2007 — Welcome to ChemWeb
		Argonne National Laboratory's peerless kinetic chemist Joe Michael achieved fellowship of the American Association for the Advancement of Science, The Alchemist hears this week, while in research news cephalopod camouflage is providing scientists with new ideas for creating novel materials.
		The commendation, voted for by peers within the Association, is given for Michael's distinguished contributions to the field of chemical kinetics, particularly for his development of the application of shock-tube techniques for high-temperature studies.
		This Symposium will explore how chemists and biologists are using the tools and philosophy of chemical biology to understand the molecular basis of neuronal function.
	www.chemweb.com /alchemist-current (1010 words)

	Carlos Simmerling
		The goals of a computational chemist are to accurately simulate known properties of molecules, assist in the refinement and interpretation of experimental data and predict the results of future experiments.
		One area of current research in my group is the development of new algorithms and programs for accurate and efficient simulation of large biomolecular systems using state-of-the-art computers.
		Currently, we are improving the performance of the programs on massively parallel computers, developing efficient genetic algorithms that include solvent effects, evaluating a variety of methods for the inclusion of long-range electrostatic interactions and development of techniques to enhance conformational sampling during simulations of biologically relevant molecules.
	www.sunysb.edu /chemistry/faculty/csimmerling.htm (616 words)

	Chemistry C1404 - Spring Semester 1998 (Site not responding. Last check: )
		Computational Chemistry consists of a set of computational methods for investigating the properties of atoms and molecules either in isolation or interacting with one another.
		Computational Chemistry is rapidly evolving into an essential tool for experimentalists theorists in all branches of Chemistry as well as related fields of Biochemistry, Biology, Pharmacology, Chemical Engineering, and Materials Science.
		Computational Chemistry can be used to simulate a wide spectrum of systems ranging from small isolated molecules to very large systems including macromolecules such as proteins and polymers, crystalline systems, and bulk fluids.
	www.columbia.edu /itc/chemistry/chem-c140498/chemgate/intro.html (285 words)

	People in research - Frank Jensen
		Standing amidst this remarkable display in a far-flung corner of the University of Southern Denmark, it’s clear this is a computer of mammoth proportions.
		With no less than 4.7 teraflops - that’s 4,700 gigaflops for the computer illiterate - and 950 processors, this is Scandinavia’s fastest computer, capable of conducting 4700 billion calculations a second.
		Computer simulation is another of Horseshoe’s many applications.
	www.sdu.dk /E/new/10-Frank_Jensen.html (967 words)

	The Scientist : Computer-Conceived Chemical Compounds Make A Debut
		The fledgling field of computer drug design, viewed skeptically by some scientists, gained dramatic validation when scientists from Agouron Pharmaceuticals Inc. reported at a March 18 cancer symposium in Amsterdam that they have created a new compound.
		Computational chemists owe much of their progress in developing software for modeling molecules to the seminal work of Nobel laureate Donald Cram, who in the early 1970s began making models of molecules with the only tools then available--hand-held models in which balls depicted the atoms and sticks represented the bonds between them.
		Molecules designed on computer and synthesized in the lab sometimes have an atomic structure that differs from that predicted by the model, and computational chemists start looking for flaws in their software.
	www.the-scientist.com /article/display/11297 (1927 words)

	C&EN: SCIENCE & TECHNOLOGY - COMPUTATIONAL NANOTECHNOLOGY
		A symposium on computational nanotechnology, held at the American Chemical Society national meeting in New Orleans last month, showcased the importance of computers in the design, improvement, and property prediction of nanodevices.
		Carter T. White, a chemist with the Naval Research Laboratory in Washington, D.C., discussed the importance of communication between theory and experiment, including the observation of the importance of helical symmetry in computational studies of nanowires.
		Ronald C. Brown, chemistry professor at Mercyhurst College, Erie, Pa., described energetics of hydrogen as it chemisorbs to carbon nanotubes, while chemist Petros Koumoutsakos, at ICOS, ETH Zentrum, Zurich, described molecular dynamics simulations of carbon nanotube arrays in water.
	pubs.acs.org /cen/specialreport/8117/print/8117sci1.html (1444 words)

	ScienceDaily: Flat Is Beautiful: University Of Georgia Chemist Discovers New Bonding Arrangement For Carbon Molecules
		Science Daily — A computational chemist at the University of Georgia has found an entirely new bonding arrangement for carbon molecules, a discovery that could open new ideas about life's most basic element.
		Substantiated subsequently using increasingly powerful computers and software, Schleyer was able to predict with certainty that a number of such flat molecules might actually be able to exist.
		In the first paper, chemists at Washington State University and the University of Utah synthesized a simple flat or planar molecule with one carbon atom at its center and four aluminum and silicon atoms bound to it.
	www.sciencedaily.com /releases/2000/12/001208073226.htm (1107 words)

	Understanding VSEPR and Electron Density
		Computational chemistry is a valuable tool for experimental chemists to bypass tedious, time consuming, costly, and sometimes dangerous experiments.
		Furthermore, computational chemistry allows one to investigate molecules that are too unstable to be studied experimentally, analyze quantities (such as atomic charges) that are not experimentally observable, and rectify incorrect experimental assignments.
		Also, computational chemistry allows one to both calculate certain quantities (such as heats of formation) with more accuracy than can be determined experimentally (special cases only) and improve one’s general understanding of chemical phenomena.
	www.wellesley.edu /Chemistry/PCStutorial.html (3158 words)

	National Partnership for Advanced Computational Infrastructure: Archives
		SDSC chemist and principal scientist Kim Baldridge is studying bacteriochlorophyll, a substance that can be extracted from certain kinds of bacteria, in a collaboration with graduate student Roie Yerushalmi, a member of Professor Avigdor Scherz's group of the Weizmann Institute of Science in Israel.
		The goal is to combine the computational aspect of SDSC with the experimental aspect of the group in Israel, to find out more about this molecule and how it reacts.
		Another modification is to bond a ligand (an atom or molecule that bonds in an axial manner to the central metal atom) using the bacteriochlorophyll frame to study ligands of biological interest.
	www.npaci.edu /online/v4.8/bacteriochlorophyll.html (799 words)

	Science Electronic Marketplace: Benchtop: Molecular Modeling Software, Sep. 96 (Site not responding. Last check: )
		Computer programs such as these have become important research tools in the fields of combinatorial chemistry and drug design.
		Computers have become almost indispensable in the study of the 3-D structure of biological molecules, particularly proteins.
		Historically, a problem affecting the interaction of modelers and chemists was that the modelers were able to predict many more compounds than the chemists could build.
	www.sciencemag.org /products/bt-molmod.dtl (4360 words)

	UCSD Science & Engineering
		The honor was part of an announcement yesterday by the institute naming McCammon, the Joseph E. Mayer professor of theoretical chemistry and a professor of pharmacology at UCSD, and 47 other scientists from 31 institutions across the country as HHMI investigators.
		McCammon is part of a group of biologists, chemists, medical researchers, computer scientists and engineers working together at UCSD to do that in a comprehensive way at the forefront of a new field called bioinformatics.
		"Andy is an outstanding computational chemist who is at the forefront of the bioinformatics revolution," said Edward A. Dennis, professor and chair of UCSD’s department of chemistry and biochemistry.
	ucsdnews.ucsd.edu /newsrel/science/mchhmi.htm (467 words)

	Computational chemist Baik wins Cottrell Scholarship
		BLOOMINGTON, Ind. -- Indiana University Bloomington chemist Mu-Hyun Baik has been named one of this year's Cottrell Scholars by the Research Corporation.
		Chemist Mu-Hyun Baik uses computers to model the intricacies of molecular structure, behavior and chemistry.
		Baik, an assistant professor in the Department of Chemistry and the IU School of Informatics, uses computers and informatics approaches in modeling the behavior of complex molecules.
	newsinfo.iu.edu /news/page/normal/3606.html (336 words)

	ScienceDaily: Chemistry News
		New Process For Making Much-sought Iron Nanospheres (February 20, 2007) -- Using a process that creates bubbles as hot as the surface of the sun, chemists are reporting development of a new method for making hollow hematite (iron oxide)...
		The acknowledged leader and standard in general chemistry, this book maintains its effective and proven features—clarity of writing, scientific integrity, currency, strong exercises, visual...
		The Chemist s Companion A Handbook of Practical Data, Techniques, and References Arnold J. Gordon and Richard A. Ford Contents Properties of Molecular Systems Properties of Solvents and Common...
	www.sciencedaily.com /directory/Science/Chemistry (1215 words)

	Computational chemistry at IBM Imaging Science and Technology (Site not responding. Last check: )
		Although once the province of the specialized theoretical chemist, Computational Chemistry is emerging as a pivotal dis cipline both in the academic and industrial areas.
		The coupling of a powerful visualization workstation to the high performance computational capability associated with the RISC workstation, clusters of distributed workstations, distributed parallel clusters and integrated with sophisticated molecular modeling packages make computation attractive, often crucial, to the experimental chemist both in academia and in industry.
		The emergence of molecular modeling as a scientific discipline will be demonstrated by applying molecular modeling concepts to the problem of conducting polyaniline polymers showing and discussing how they are constructed, manipulated and analyzed utilizing the available hardware and software at Watson.
	www.research.ibm.com /imaging/compchem.html (164 words)

	AstraZeneca
		Because this entails gathering huge amounts of data, the computational chemists are especially keen on the data analysis tools and techniques found in JMP.
		The research of the computational chemists plays a crucial role in their work on multidisciplinary project teams that includes medicinal chemists, bioscientists, and physical chemists.
		JMP has been so successful in helping AstraZeneca's computational chemists at Alderley Park that the company is promoting the use of the software within other groups.
	www.jmp.com /software/success/astrazeneca.shtml (995 words)

	Kerwin Dobbs' abstract (Site not responding. Last check: )
		The enormous breadth and diversity of chemistry at DuPont presents many challenges to the computational chemist.
		Most of the time, the computational chemist must work closely with an experimental person (synthetic organic, inorganic, organometallic chemist, physical chemist, engineer, etc.) to fully understand the problem in question and be able to properly design a computational model for solving the problem.
		In trying to model the properties of chemical systems, several factors must be considered to determine which computational method(s) should be used.
	www.nist.gov /compchem/dobbs_abs.html (99 words)

	CiteULike: Computational tools for the analysis and visualization of multiple protein-ligand complexes
		A structure-based approach to drug design aims to exploit this information, but current methods are not suited to the examination of the large numbers of complexes available.
		We present computational tools that analyse and display multiple protein-ligand interactions and their properties in a simplified way.We illustrate how a novel binding-mode similarity metric is able to cluster 20 ligands complexed to HIV-1 reverse transcriptase into distinct groups.
		In addition, the simplicity of the surface representations facilitates the transfer of information between the crystallographer, computational chemist and the chemist.
	www.citeulike.org /user/yongzhao/article/423114 (556 words)

	Computational Chemist/Biologist
		AstraZeneca RandD Mölndal is seeking a computational chemist/biologist interested in developing predictive structure property relationships for ADME properties.
		Suitable background is a PhD degree in a relevant field and preferably experience with computational modeling in the DMPK area.
		Since the position involves ample opportunities for collaborations with project teams, experts in the department as well as externally, excellent team working and communication skills are required.
	www.ndsu.edu /qsar_soc/ads/astra2.htm (245 words)

	(job) Computational Chemist - NY
		Computational Chemist - NY A great company in New York is seeking computational chemists (junior, senior and management level).
		Here is more information: Candidates should have world-class credentials in computational chemistry, biology, or physics, or in a relevant area of computer science or applied mathematics, and must have unusually strong research and software engineering skills.
		Current areas of activity for the firm include structure- and ligand-based drug design, protein structure determination through homology modeling, molecular mechanics force field development, de novo drug design algorithms, and the development of special-purpose hardware to accelerate computational chemistry simulations.
	www.usenet.com /newsgroups/sci.math/msg10450.html (159 words)

	World Association of Theoretical and Computational Chemists.
		Dirac Medal "for the outstanding computational chemist in the world under the age of 40"
		Anna Krylov: For her outstanding research on new methods in electronic structure theory for the description of bond-breaking, in particular the spin-flip method.
		Don Truhlar: For his outstanding contributions to the theory and computation of chemical reaction dynamics in ground and excited states.
	www.ch.ic.ac.uk /watoc (667 words)

	COMPUTATIONAL CHEMISTRY – A TESTING GROUND
		Whatever was the computer available on that day there was a chemist using it to determine the structure of a large molecule and/or studying the dynamics of the largest molecule or the largest collection of molecules possible.
		’s law being operative, the computer power is improving every year and the chemist is able to study the structure and properties of larger and larger molecules, examine the dynamics of small molecules in greater detail and watch many molecular phenomena as they occur in space and time.
		Including the ions and molecules that surround a protein inside a cell in a simulation is still not in the domain of today’s high speed computers (see the accompanying article by Sankararamakrishnan).
	home.iitk.ac.in /~nsath/compuchem.htm (1722 words)

	Chemistry by Nick
		By presenting an organization of stereoselective reactions into classes based on the kind of stereoselective event, the number of stereoselective events and-in the case of reactions with multiple stereoselective events-whether multiple stereoselective events occur simultaneously or in series, we demonstrate that our strategy is unique.
		A mathematical description of the ratio of products produced in our kinetic strategy is derived, and computer simulation of that model demonstrates two principle advantages of this method: higher selectivity and more efficient conversion of substrates.
		Furthermore, that mathematical description is used to develop computer programs for determining key rate constants in the intramolecular cyclization of 3-(3-iodo-iodomethyl-propyl)-cyclohexene and three other reactions which subscribe to our stereoselective kinetic strategy which were subsequently used to determine conditions for maximum stereoselection in these reactions.
	www.chem.ucla.edu /~nick/chemistry/ChemByNick.html (589 words)

	Chemistry_Profession (Site not responding. Last check: )
		Chemists: 1998-99 Occupational Outlook Handbook (Bureau of Labor Statistics)
		Chemist attempts to relaunch lettuce cigarette to break habit
		A chemist in the White House Seaborg, Glenn Theodore
	www.chemistrycoach.com /chemistryprofession.htm (550 words)

	ATP Project Brief - 91-01-0224
		Develop computational chemistry software for the biochemistry and pharmaceutical industries based on Density Functional Theory, an efficient new theory for modeling the energetics of complex molecules.
		The computational chemist uses basic physical theories on the structure of atoms and molecules, mathematics, and powerful computers to model and predict the behavior of molecules: how they will react, how they will form or dissociate, and so forth.
		In principal DFT allows the computational chemist to predict the energetics of chemical systems and the path of complex bioreactions.
	jazz.nist.gov /atpcf/prjbriefs/prjbrief.cfm?ProjectNumber=91-01-0224 (309 words)

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