61. Molecular Modeling | Arizona Cancer Center The Lab is located in BIO5 building on the 4th Floor. If you have any questions or to schedule time for a consultation, please Contact Us. Additional contact information is available http://azcc.arizona.edu/research/shared-services/mmscss/mm

UA AHSC UMC Home ... Contact Us Research Research Programs Research Institutes SPORE and Program Project Grants Southwest Oncology Group ... Find a Researcher Quick Links Find a Physician Make an Appointment Locations Find a Clinical Trial ... Ways To Give Molecular Modeling The Lab is located in BIO5 building on the 4th Floor. If you have any questions or to schedule time for a consultation, please Contact Us Additional contact information is available in the MMS Directory. Molecular Modeling techniques form an essential part of the drug discovery and development process in both academic and industrial research. The MMS Team provides support for projects through an understanding of the structure of a new target protein or nucleic acid, to identifying and developing new lead molecules for a therapeutic target. MMS include the Team's assisting with the potential application of Molecular Modeling to individual projects. Project work begins after the submission of a Service Request Form. A part of funding the Service includes the charging of user Fees. Three Successful Projects are described below: The MMS successfully predicted the topology of a G-quadruplex secondary structure formed in the c-myc oncogene. Later, this topology was independently confirmed by Dr. Danzhou Yang and her group.

62. QuantumBio - A Quantum Breakthrough In Drug Discovery For Pharmaceutical And Bio Develops solutions for Computer-Assisted Molecular Modeling and Computer-Assisted Drug Design, with emphasis on semiempirical quantum mechanics and bioinformatics. http://www.quantumbioinc.com/

QuantumBio A Quantum Breakthrough in Drug Discovery Home Products QB API Toolkit MOE/DivCon GUI ... Contact Us Apply to be part of our beta tester program! Recent News Event: QuantumBio to present at CCG European MOE User Group Meeting 2010 Event: QuantumBio to present at ZCAM, Databases in QC 2010 Event: QuantumBio Staff and Collaborators to Present 4 Talks at 2010 ACS National Meeting in Boston Event: Westerhoff Presenting Workshop at eCheminfo Drug Discovery Workshop, Oxford University, UK ... Event: Westerhoff Speaking at Chemical Computing Group UGM 2010, Montreal, Quebec Welcome to QuantumBio! QuantumBio offers the DivCon Discovery Suite product line, providing solutions to achieve high accuracy, performance, and versatility for chemical characterization in drug discovery and development. The DivCon Discovery Suite is built on cutting-edge technology that utilizes precise quantum mechanical algorithms in a user-friendly format, providing the opportunity for faster results and reduced costs. QuantumBio offers the following lead optimization capabilities for your drug discovery investment: Use QM based Scoring Function to predict protein-ligand binding affinities on a daily basis.

63. Molecular Modeling - Chemistry Encyclopedia - Structure, Uses, Gas, Number, Equa Krypton Chemistry Encyclopedia, Lanthanides - Chemistry Encyclopedia, Lanthanum - Chemistry Encyclopedia, Lawrencium - Chemistry Encyclopedia, Lead - Chemistry Encyclopedia http://www.chemistryexplained.com/Ma-Na/Molecular-Modeling.html

Powered by JRank Chemistry Explained Foundations and Applications Chemistry Ma-Na Molecular Modeling A model is a semblance or a representation of reality. Early chemical models were often mechanical, allowing scientists to visualize structural features of molecules and to deduce the stereochemical outcomes of reactions. The disadvantage of these simple models is that they only partly represent (model) most molecules. More sophisticated physics-based models are needed; these other models are almost exclusively computer models. Two major categories of physics-based, computational molecular models exist: macroscopic and microscopic. Macroscopic models describe the coarse-grained features of a system or a process but do not describe the atomic or molecular features. Microscopic or atomistic models take full account of all atoms in the system. Michael Chaney of Lilly Research Labs wearing 3-D glasses to view a computer model of Fluoxetine, or Prozac. The glasses dim and brighten in response to the flashing of the computer monitor. Here C is the minimum concentration of a compound that elicits a response to an assay of some sort (e.g., an LD

64. MolMo Services: Molecular Modeling And Drug Design Company Software for chemoinformatics, bioinformatics, and drug design; consulting services for the chemical and pharmaceutical industry. http://www.molmo.be

Home About Products Publications ... Search The MolMo Advantage MolMo Services is a molecular modeling and drug design company that provides a wide range of computational and research services for the chemical and pharmaceutical industry. We offer our customers dedicated software for the most demanding challenges in computational chemistry and data-processing. Our modern facility for computational and chemical contract research enables us to respond rapidly to the most complicated problems. MolMo Services also provides targeted and focussed libraries , as in silico data set or as compound collection synthesized through one of our contractors. From Bioinformatics to Chemical Compounds MolMo Services provides the link between bioinformatics and molecular biology on one side and the chemical compounds that need to be synthesized to develop new drugs on the other. We are a service oriented company dedicated to providing the best contract research into new targets and lead optimization. MolMo Services will make your own research results more effective by providing the means to synthesize novel drug candidates rapidly and reliably. Intellectual Property MolMo Services has since its inception been set up as an intellectual property provider. Unlike many pharmaceutical consulting and research companies we do consider the transfer of IP to the customer an important part of our product offering. This means that our customers can count on our assistance in protection of the IP we generate for them, and in the filing of optimal patent applications. But we are also well aware that IP is more than just the patent: MolMo Services will provide the externalized knowledge associated with the IP in the form of reports, presentations, publications, computational methods, software and software support, and all relevant data to aid you in managing the know-how generated for your company. Research by MolMo Services will therefore truly enhance your IP portfolio and provide a competitive advantage for all your research driven projects. For some examples of

65. Molecular Modeling - A-Z - Encyclopedia Of Emerging Industries - February 20, 20 Molecular Modeling A-Z - Encyclopedia of Emerging Industries - February 20, 2009 - Order 0091 - 52057782, Laura Mars-Proietti- 8731 8733 INDUSTRY SNAPSHOT - A powerful tool http://vlex.com/vid/molecular-modeling-52057782

vLex Login Help Center vLex United States â–¼ ... More countries in All of vLex United States â–¼ All of vLex United States Constitutions Regulations U.S. Code Case Law Legal Books and Journals Contracts News and Business Search Advanced Search < Previous Next > Molecular Modeling Encyclopedia of Emerging Industries A-Z Date: February 20, 2009 Linked as: Extract Molecular Modeling INDUSTRY SNAPSHOT A powerful tool, molecular modeling uses computers to help predict the three-dimensional structures of molecules and elucidate their other physical and chemical properties. Its goal is to aid the rational design of compounds, including medicinal drugs, by bridging the gap between theoretical chemistry and synthetic chemistry. Theoretical chemistry employs concepts that do not always translate smoothly from the scratch pad to the bench top, and synthetic chemistry often relies on painstaking trial and error. Molecular modeling allows the display of three-dimensional (3-D) models of molecules that can be rotated on screen so users can perceive atomic and molecular interactions. In the hands of highly skilled professionals, molecular modeling can provide significant insight into chemical structures and processes. Molecular modeling complements analytical and experimental work. However, just as power tools alone are not enough to build a house, computational methods alone are not enough to replace experimentation. No molecule has ever been conceived and created "from scratch" using molecular modeling alone. All molecular modeling relies on data first obtained from experiments. Still, molecular modeling serves an essential role. Time and money limit the number of ...

66. MEDIT SA - Software Solutions For Molecular Modelling And Cheminformatics Providers of software solutions for molecular modelling and cheminformatics, using structural experimental data as the guideline for drug design. http://www.medit-pharma.com

MEDIT SA Home About Us Products Applications Services ... Contact WEBSITE NAVIGATION: Home News Press Release MEDIT SA is proud to announce a strategic collaboration with the Sanford-Burnham Medical Research Institute Conference Fragment-Based Lead Discovery  2010 ... go to news page >> Exploit all known macromolecule structures Ready to explore a wealth of undiscovered drug design information ? Design by Agilebio

67. The Molecular Modeling Toolkit The Molecular Modeling Toolkit a case study of a large scientific application in Python. Konrad Hinsen, Laboratoire de Dynamique Mol culaire, Institut de Biologie Structurale http://www.python.org/workshops/1997-10/proceedings/hinsen.html

Proceedings of the 6th International Python Conference The Molecular Modeling Toolkit: a case study of a large scientific application in Python Abstract The Molecular Modeling Toolkit is a library of Python modules and C extension modules that provides an object-oriented description of molecular systems and an implementation of the most common modeling techniques. It is one of the first large scientific applications implemented in Python. This article presents some aspects of its design and implementation that are typical for scientific applications in general. Its aim is to demonstrate by example how scientific computing can benefit from Python, and to show how common problems can be solved. Introduction Scientific computing is inherently experimental and exploratory. Although a large number of established algorithms and techniques are used again and again, the specific combination of techniques needed to solve a particular problem is usually unique and not precisely known at the start of a project. Typically, a scientist using computational techniques has a collection of various programs that deal with some part of the problem at hand. Some of these programs are widely used and come with documentation and perhaps even technical support. Others have been written by a student - who has graduated long ago - for a specific task, and their suitability and reliability may be questionable. All these programs have their own conventions, input and output file formats, and idiosyncrasies. In practice, computational scientists spend a significant amount of time with finding and testing the programs they need and dealing with file conversion and other interfacing problems.

68. Molecular Models - Labquip Plastic molecular models for constructing polypeptides and DNA molecules. http://www.labquip.clara.net/index.html

69. This Website Has Been Retired 1100+ molecular models in .pdb or .mol format. http://www.ouc.bc.ca/chem/molecule/molecule.html

Okanagan University College is now closed and the web site has been retired. The following OUC services continue to be available: Request an OUC Transcript For information on courses and services at the two new institutions or for a trip down OUC's memory lane click on one of the following: Okanagan College www.okanagan.bc.ca UBC Okanagan www.ubc.ca/okanagan OUC Memoirs www.okanagan.bc.ca/oucmemoirs

70. Syllabus For WTN3 Computer Assisted Molecular Modeling Molecular Modeling WT6 Winter Term 2003 Computer Model of 9benzyl-9-deazaguanine Docked to the Catalytic Site of Purine Nucleoside Phosphorylase http://academics.eckerd.edu/instructor/guidawc/WT6/modeling.htm

Molecular Modeling Winter Term 2003 Computer Model of 9-benzyl-9-deazaguanine Docked to the Catalytic Site of Purine Nucleoside Phosphorylase Project Instructor: Dr. Wayne C. Guida Email: guidawc@eckerd.edu Office: SHC 211 Phone: 8993 Project Objective: The purpose of this project is to introduce the student to computer assisted molecular modeling techniques. It is expected that the student will become familiar with a number of molecular modeling techniques and then apply them to a modeling project. Books and Supplies: Textbook: Goodman, J. M., Chemical Applications of Molecular Modeling, Royal Society of Chemistry, Cambridge, UK, 1998. Notebook: A notebook is required for this project, preferably a quadrille composition notebook (lab notebook). The student is expected to keep an accurate record of all computer modeling activities conducted for the duration of this project Other Relevant Books in Our Library: Leach, A. R., Molecular Modeling, Principles and Applications Keseru, G. M. and Kolossvary, I.

71. Jagadeesh, Mavinahalli N. Professor with interests including molecular modelling and bioinformatics. Resume, photos, links. http://mnjaga.tripod.com

Build your own FREE website at Tripod.com Share: Facebook Twitter Digg reddit document.write(lycos_ad['leaderboard']); document.write(lycos_ad['leaderboard2']); Mavinahalli N. Jagadeesh, Ph.D. Scientist, Bangalore, India PhD 2000, Indian Institute of Science Bangalore (Porf. J. Chandrase khar) 2000-2002 Postdoc Max-Planck-Institut fuer Kohlenforschung , Muelheim/Ruhr ( Prof . W. Thiel 2002-2003 Postdoc at the University of Michigan, Ann Arbor ( Prof. H.A. Carlson Research Interests Studying biomolecules by means of molecular modelling, structure determination and bioinformatics. Developing program packages for computer aided drug design (CADD) and conducting CADD for the design of compounds and novel therapeutic agents. Application of quantum mechanics and molecular mechanics for the simulation and study of structure, stability and reactivity of chemical species in the gas phase and in solution. Modelling organometallic catalysts for polymerization reactions. Some interesting links Gadgets India NEWS Cheap Flights Free Pictures ... interesting

72. Molecular Modeling Chemical Computing Group Inc. is a leading worldwide supplier of high-end scientific software and services for High Throughput Screening, Bioinformatics and http://www.hpc.unm.edu/~aroberts/main/molmod.htm

This Site The Web Get your own free Search Engine Home Up Photosynthesis Molecular Modeling Instrumentation Analysis/Modeling Website Map For Bugs or adding links,Please email me! Index Online Protein Viewers Software Used in Molecular Modeling and Molecular Dynamics Cool Molecular Modeling Sites Click here for books on Molecular Structures Cool Molecular Modeling Sites Chemical Computing Group Inc. is a leading world-wide supplier of high-end scientific software and services for High Throughput Screening, Bioinformatics and Computer Aided Molecular Design applied to Drug Discovery and Life Sciences. CCG has been operating in Montreal since 1994 (Updated 3/25/01). CCL-Computational Chemistry List Home was established on January 11, 1991, as an independent electronic discussion forum for chemistry researchers and educators from around the world. It is located at Ohio Supercomputer Center (Updated 6/16/99). Chemistry Software List at NIU Cheminformatics Site provides a list of software for the small molecule molecular modeling scientist at the NIU CHemistry Cheminformatics (Updated 5/22/99).

73. Casegroup B (formerly known as Biomer) is a Java-based molecular modeling program for small organic molecules and biopolymers. Supports nucleic acids (DNA/RNA), polypeptides, polysaccharides, the AMBER force field, geometry optimization, simulated annealing. Exports jpeg, gif, and ppm images. http://www.scripps.edu/case/Biomer/

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74. MITRE | Envision | Molecular Modeling: Engineering At The Atomic Level MITRE researcher Steven Fairchild explains how computational molecular modeling allows researchers to predict how different atomic configurations will affect a molecule's http://www.mitre.org/news/envision/winter_10/fairchild.html

Follow Us: Home MITRE Publications Envision MOLECULAR MODELING: ENGINEERING AT THE ATOMIC LEVEL By Steven Fairchild SUMMARY: Computational molecular modeling allows researchers to predict how different atomic configurations will affect a molecule’s behavior, thereby enabling the engineering of molecules with unique structural and functional characteristics. Very Small Building Blocks Atoms are the basic building blocks used to construct all molecules on earth. They can be combined in different ways to create molecular systems with diverse functions. For example, sulfur, phosphorus, oxygen, nitrogen, carbon, and hydrogen can be combined to make biomolecules like DNA, proteins, and lipids. However, those same six elements can also be combined in different ways to create liquid fuels for automobiles and rockets or to construct plastic polymers for storage or construction. Ultimately, each molecule's properties depend on the configuration of its atoms. Engineering molecules with specific functions therefore requires a method for understanding how different atomic configurations alter a molecule's properties. Molecular systems have traditionally been designed through intuition and random chance. Researchers know the properties of many molecules and can use this information to predict the behavior of new molecules. However, this is a slow process that often requires expensive and time-consuming tests for each new design. Additionally, it becomes increasingly difficult to predict a molecule's behavior as the number of atoms increases. Thus, molecules with a desired property are often found by screening large libraries of pre-synthesized compounds.

75. Structure, Function And Mechanism Of Cytochrome P450; Drug Metabolism And Molecu Structure, function, mechanism and regulation of the drug and carcinogen metabolizing cytochrome P450 enzymes are studied by biochemical, biophysical and enzymology approaches, and by molecular modeling. http://home.ccr.cancer.gov/metabolism/friedman/fkfccr.htm

Fred K. Friedman, Ph.D. Center for Cancer Research National Cancer Institute National Institutes of Health fkfried@helix.nih.gov Fred K. Friedman received his Ph.D. degree in chemistry from Columbia University in New York in 1979, where he studied immunoglobulin assembly and antibody-hapten interactions. He joined the Laboratory of Chemical Biology, NIADDK for a three year postdoctoral fellowship in the area of hemoglobin chemistry. He joined NCI in 1982, where his research centers on structure, function and regulation of cytochrome P450. He is currently Chief of the Metabolic Control Section in the Laboratory of Metabolism. RESEARCH Structure-function of Cytochrome P450: The multiple forms of cytochrome P450 metabolize a wide variety of xenobiotic compounds such as drugs and carcinogens, as well as endobiotics such as prostaglandins and steroids. Biochemical, biophysical and computational approaches are applied to examine the interactions of P450s with substrates, inhibitors, membrane lipids and microsomal proteins. Since these interactions modulate P450 activity, elucidation of their molecular mechanism will aid in a) clarifying the mechanism of P450 mediated drug and carcinogen metabolism, b) defining the role of individual P450s in the metabolism of endogenous and environmental chemicals and c) development of specific P450 inhibitors. Rapid kinetic probes of P450 dynamics : The CO flash photolysis technique is applied to study the binding kinetics of CO ligand to P450. This unique probe of P450 conformation/dynamics can be used to define fundamental P450-ligand and P450-substrate interactions in a biological membrane. The kinetics are thus sensitive to binding of substrates and inhibitors, which can sterically hinder CO binding and/or accelerate CO binding via conformational effects. Experiments with human P450s 1A1 and 3A4 show that these are not kinetically homogeneous but are composed of species with different conformations and substrate specificities. In contrast, the alcohol inducible P450 2E1 is homogeneous.

76. Molecular Modeling, Untitled Page The Center for Information Technology (CIT) provides the technological and computational support and services for the National Institutes of Health (NIH). CIT's mission is to http://cit.nih.gov/Science/CollaborativeResearch/MolecularModeling/

Skip over global navigation links Text size: Back to: CIT Home Science Collaborative Research Printer Friendly Version Find a service: Recently Added Collaborative Research Biomedical Imaging Biomedical Informatics ... Supercomputing Molecular Modeling The Center for Molecular Modeling is a major supplier of molecular modeling resources and expertise to the NIH research community. We help organize molecular modeling users at the NIH by sponsoring the inter-institute MOLECULAR MODELING INTEREST GROUP (MMIG) . We have used the NIH network to create a distributed molecular modeling environment (MMIGNET) that is accessible from UNIX workstations and personal computers maintained by individual investigators throughout the NIH's Institutes. The CMM’s computational chemists collaborate with NIH researchers on molecular modeling-related projects. Our scientific interests include the modeling of macromolecular structure and dynamics , the structure-function relationships of macromolecules, macromolecular interactions, and ligand binding. Chief: Peter Steinbach, Ph.D.

77. School Of Chemistry News, current and prospective undergraduate students, MSc in Molecular Modelling, guest lectures, and information about vacancies. http://www.cardiff.ac.uk/chemy/

Skip to content Skip to navigation menu Cardiff School of Chemistry Welcome The Cardiff School of Chemistry provides a stimulating environment for research, teaching and learning, working at the cutting edge of modern chemistry. About the School Video Interview with Professor Peter Knowles Research Tackling the important scientific challenges for the 21st Century is the focus of internationally leading research undertaken at the Cardiff School of Chemistry. Supported by £14 million of recent investment and with extensive support from research councils and industry, Cardiff School of Chemistry is well-placed to achieve this objective. School Research Degree Programmes Chemistry is a fundamental and underpinning discipline. The Cardiff School of Chemistry offers a range of flexible single and joint honours degrees — acknowledged by our professional body The Royal Society of Chemistry — structured to provide all students the basis of a successful career in many disciplines. Undergraduate Degree Programmes Postgraduate Degree Programmes Current Students Information relevant to our current students including details of Undergraduate tutors, relevant links to the main University website and our course material on Learning Central.

78. Molecular Modeling — FactMonster.com More on molecular modeling from Fact Monster computer graphics computer graphics computer graphics, the transfer of pictorial data into and out of a computer. http://www.factmonster.com/ce6/sci/A0833624.html

Home U.S. People Word Wise ... Homework Center Fact Monster Favorites Halloween Math Flashcards Geography Guide Seven New Wonders of the World ... The Fifty States Reference Desk Atlas Almanacs Dictionary Encyclopedia ... Encyclopedia molecular modeling molecular modeling, The Columbia Electronic Encyclopedia, Cite Print More on molecular modeling from Fact Monster: computer graphics - computer graphics computer graphics, the transfer of pictorial data into and out of a computer. ... Encyclopedia: Chemistry: General - Encyclopeadia articles concerning Chemistry: General. See more Encyclopedia articles on: Chemistry: General Help Site Map Atlas ... Encyclopedia Click Here! Click Here! 24 X 7 Private Tutor 24 x 7 Tutor Availability Unlimited Online Tutoring 1-on-1 Tutoring Explore Online Math Tutor Arc Length Formula Contact Us Advertise with Fact Monster ... Privacy Part of Family Education Network Homework Help Reference Site K-8 Kids Poptropica ... Online Gradebook Click Here!

79. PovChem Shareware program outputs 3D molecular models to POV-Ray format. http://www.chemicalgraphics.com/paul/PovChem.html

PovChem Combining chemistry, ray tracing, and a little art to make high-quality molecular graphics PovChem version 2, with an improved graphical user interface, is now available! Follow this link to find out more! PovChem version 1.00 is still available for free here! Check out the WWW PovChem Manual for information on downloading the latest version. You may want to look at this manual page for more information on PovChem's features, machine support, distribution info, etc. I used this software to create the image on the cover of the Feb 23rd, 1996 issue of Science magazine! You may also be interested in my new program that can convert VRML files created with chemical programs like Molscript and Ribbons into POV format for high-quality rendering. Blatant self-promotion: Please note that I do freelance custom molecular graphics work, so if you need a high-quality chemically-themed picture or animation, please visit my Custom Chemical Graphics page. Note! I am working on a DNA picture gallery ! The images there are more artistic and are thus separated from this functional tour of PovChem.) PovChem's Main Features New in version 1.0:

80. Glactone Molecular Modeling Glactone's Molecular Modeling Exercises. We are pleased to offer two sets of molecular modeling exercises. One set is designed for undergraduate general and organic chemistry http://chemistry.gsu.edu/Glactone/modeling/modeling.html

Glactone's Molecular Modeling Exercises We are pleased to offer two sets of molecular modeling exercises. One set is designed for undergraduate general and organic chemistry students, and the other set is designed for advanced undergradate to graduate level organic and physical organic students. While the modeling exercises in these pages are intended to be used with any molecular modeling package, they have been tested with only PCMODEL. Consequently, hints and instructions on how to actually draw the structures and perform the caculations are specific to PCMODEL. PCMODEL is a product of Serena Software E TOTAL = E STRETCH + E BEND + E S-B + E TORSION + E vdW Undergraduate Molecular Modeling Exercises Graduate Molecular Modeling Exercises A short introduction to molecular modeling Back to Glactone

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