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         Computational Chemistry:     more books (100)
  1. Theoretical Biochemistry - Processes and Properties of Biological Systems, Volume 9 (Theoretical and Computational Chemistry) by L.A. Eriksson, 2001-03-05
  2. Highlights in Computational Chemistry (With CD-ROM)
  3. Computational Chemistry and Chemical Engineering: Proceedings of the Third Unam-Cray Supercomputing Conference : Universidad Nacional Autonoma De Mexico, 13-16 August 1996 by Unam-Cray Supercomputing Conference, Gerardo Cisneros, 1998-03
  4. Recent Progress in Coupled Cluster Methods: Theory and Applications (Challenges and Advances in Computational Chemistry and Physics)
  5. Multiscale Computational Methods in Chemistry and Physics (Nato-Computer and Systems Sciences, 177)
  6. Computational Materials Chemistry: Methods and Applications
  7. Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics)
  8. Mathematical and computational concepts in chemistry (Ellis Horwood series, mathematics and its applications)
  9. Computational Methods in Chemistry (Basic Life Sciences)
  10. Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications (Challenges and Advances in Computational Chemistry and Physics)
  11. Theoretical Biochemistry - Processes and Properties of Biological Systems, Volume 9 (Theoretical and Computational Chemistry) by L.A. Eriksson, 2001-03-05
  12. COMPUTATIONAL CHEMISTRY: Reviews of Current Trends
  13. Energetic Materials, Volume 13: Part 2. Detonation, Combustion (Theoretical and Computational Chemistry) (Pt. 2)
  14. Parallel Computing in Computational Chemistry (Acs Symposium Series)

81. Cerep Provides Services In Pharmacology, Biology, And Chemistry
Provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bio-availability, in combinatorial chemistry, HTS, HTP, HTLD and computational chemistry.
http://www.cerep.fr/
Cerep provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bio-availability, in combinatorial and computational chemistry, HTS, HTP, HTLD. cerep is recognized as the partner of choice for drug discovery and development by pharmaceutical and biotech companies throughout the world. Through its laboratory located near Poitiers (France), Cerep provides services in molecular and cellular pharmacology. Additional services in molecular biology and pharmaceutical profiling are now available from its state-of-the art laboratory in Redmond (Washington, USA). cerep provides scientific studies developed and tailored to the requirements of the Industry. The purpose of these studies is to contribute to the selection and development of new molecules or to the evaluation of existing drugs. BioPrint™ is a powerful tool for drug discovery. BioPrint™ consists of a proprietary database, predictive models and software tools for data visualization, analysis and searching. The BioPrint™ Database is used to generate predictive models based on correlations between molecular features and patterns of biological activity.

82. Computational Chemistry And Biology Opportunities At D. E. Shaw Research | LifeS
LifeSciencesWorld is your online resource for biotechnology, pharmaceutical, medical devices and life sciences industries.
http://www.lifesciencesworld.com/jobs/view/20117
Your online resource for biotechnology, pharmaceutical, medical devices and life sciences industries. Advertise on this site
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Computational Chemistry and Biology Opportunities at D. E. Shaw Research
(posted 28/10/2010) D. E. Shaw Research , New York, New York, United States Extraordinarily gifted computational chemists, biologists, and other computational scientists are sought to join a New York–based interdisciplinary research group that is pursuing an ambitious, long-term strategy aimed in part at fundamentally transforming the process of drug discovery. We are eager to add both senior- and junior-level members to our world-class team, and we are prepared to offer above-market compensation to candidates of truly exceptional ability. To submit an application, please use the link provided below:
http://www.deshawresearch.com/recruit/jobs/Ads/LSW/Chem D. E. Shaw Research does not discriminate in employment matters on the basis of race, color, religion, gender, pregnancy, national origin, age, military service eligibility, veteran status, sexual orientation, marital status, disability, or any other protected class. Learn more on their website Back to jobs list

83. CCCBDB Computational Chemistry Comparison And Benchmark Database
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gasphase
http://cccbdb.nist.gov/

84. Welcome To Dr. Hooman Shadnia's InfoLink
Dedicated to artificial neural networks and their applications in medical research and computational chemistry. Offers a quick tutorial on theory on ANNs written in Persian.
http://www.shadnia.com
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85. VeraChem LLC
Illustrates firm that designs molecular modeling applications utilized by scientists in computational chemistry tasks.
http://verachem.com

Vconf
Vconf is a powerful and flexible conform- ational search application which processes an SDfile of drug-like compounds with arbitrary initial 2D or 3D conformations.
The user may designate atoms to be kept fixed during the search.
Vfilter and Vrms Vfilter compares multiple conformations of a molecule and removes repeats, accounting for alternate resonance forms and symmetry.
Vrms provides the symmetry-corrected root-mean-square deviation (RMSD) between a series of test conformations of a drug-like m olecule and a reference conformation.
Vcharge
Vcharge calculates accurate, conformation- independent, "ab initio-like" partial atomic charges for an SDfile of drug-like compounds in ~0.1 second per compound. It is useful for a wide range of modeling and QSAR applications. - All VeraChem software is free for academic and nonprofit use - designed by nextdaysite.com

86. The Compton Group Website
AFM, sonochemistry, fast voltammetry, photochemistry, electroanalysis, and computational chemistry. Click Data Analysis button for access to working curves for various mechanisms online.
http://compton.chem.ox.ac.uk
The Compton Group
Richard G. Compton Department of Chemistry South Parks Road Oxford richard.compton@chem.ox.ac.uk Home Page News Research ...
for 2010/2011 Latest News: RGC Reaches 1000 Published Papers and a H-Index of 60
Welcome to the Compton Group Website!
Fundamental Electrochemistry
Chemical Sensors
Electroanalysis
Understanding electrochemical processes is key to developing energy storage and conversion devices (fuel cells, solar cells, batteries) as well as being at the heart of much of modern biology and nanotechnology. At the same time electrochemical sensors provide sensitive, selective, clean and easy to use approaches to the detection and monitoring of many important chemical species (gas sensors, blood sugar, pH).
The Compton Group has interests ranging from fundamental electrochemistry (theory of electron transfer and of mass transport) to making chemical sensors; the companies Senova and OxTox have spun out of Group research in recent years. Current work also focuses on electrochemistry in nanoelectrodes, room temperature ionic liquids and in bioelectrochemistry. We adopt a bottom-up approach developing new methods to investigate the kinetics and mechanisms of interfacial reactions.
The group has a strong history in producing outstanding Part II and D.Phil. theses. The work of the group is at the forefront of international research and our students all contribute to this from day one. We have a wide range of interests within dedicated experimental and theoretical subgroups. This website enables you to explore some of our research, our publications (and books) and to see the scientists in, and collaborating with the Group.

87. Aspuru-Guzik Research Group - Alán Aspuru-Guzik
Studies the connections between quantum computation and chemistry, theoretical studies of renewable energy materials, and method development for density functional theory and quantum Monte Carlo (Harvard University).
http://aspuru.chem.harvard.edu/

88. Journal Of Molecular Modeling
Publishes articles on life science modeling (including QSAR, data mining/bioinformatics, structure and substructure search), materials modeling, new methods, and computational chemistry in an interdisciplinary manner and within very short publication times.
http://www.springer.com/chemistry/journal/894
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89. Journal Of Theoretical And Computational Chemistry (JTCC)
Covers the development of fundamental theoretical methodology and computational algorithms to extensive numerical applications to specific scientific problems ranging from gas-phase to condensed phase, and to biological systems.
http://www.worldscinet.com/jtcc/jtcc.shtml
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Request for Complimentary Print Copy Dispatch Dates For Authors Guidelines for Contributors Online Submission Call for Papers Author Rights RELATED JOURNALS International Journal of Nanoscience (IJN) RELATED BOOKS 4D Electron Microscopy Handbook Of Porphyrin Science RELATED LINKS Chemistry Journals Chemistry Books Imperial College Press HOME ... JTCC Journal of Theoretical and Computational Chemistry (JTCC) Current Issue All Volumes (2002-2010) News JTCC's Impact Factor has improved from 0.633 in 2008 to 0.958 in 2009 ! Congratulations to the Editorial Board and contributors of JTCC. This year, Journal of Theoretical and Computational Chemistry (JTCC) celebrates its 18th year of publication. The Editors would like to take this opportunity to let their peers and the scientific community in general to explore and learn more about this peer reviewed, ISI-indexed journal. You can now enjoy free access to the articles of JTCC Volume 9 (2010) from June to December 2010 . Do share this news with colleagues and students. World Scientific is proud to announce the launch of a new online submission system

90. ScienceDirect - Journal Of Molecular Graphics And Modelling, Volume 29, Issue 2,
Publishes original research on the development and application of molecular modelling in the study of molecular structure, function, interactions and design, including computational chemistry, protein and polymer engineering, pharmaceutical design, structural biology and materials design.
http://www.sciencedirect.com/science/journal/10933263
Username: Password: Remember me Not Registered? Forgotten your username or password? Go to Athens / Institution login All fields Author Advanced search Journal/Book title Volume Issue Page Search tips Journal of Molecular Graphics and Modelling
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Your selection(s) could not be saved due to an internal error. Please try again. Added to Favorites [ remove Add to Favorites Font Size: Add to my Quick Links Volume 29, Issue 2, Pages 115-294 (September 2010) = Full-text available = Abstract only Articles in Press Volume 29 (2010) Volume 29, Issue 2 - selected
pp. 115-294 (September 2010) Volume 29, Issue 1
pp. 1-114 (24 August 2010) Volume 28 (2009 - 2010) Volume 27 (2008 - 2009) Volume 26 (2007 - 2008) Volume 25 (2006 - 2007) ... Volume 15 (1997) Open all previews articles Editorial Board
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Jonathan D. Hirst, Jeffry D. Madura

91. SpringerLink - Journal Of Computer-Aided Molecular Design
Publishes articles on the theory and the application of computer-based methods in the analysis and design of molecules. This includes theoretical chemistry, computational chemistry, computer and molecular graphics, molecular modeling, protein engineering, drug design, expert systems, general structure-property relationships, molecular dynamics, and chemical database development and usage.
http://www.springerlink.com/content/102928/
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92. Journal Of Computational Chemistry - Wiley Online Library
Publishes original articles on ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
http://www3.interscience.wiley.com/journal/33822/home
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  • A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets Goutam Mukherjee, Niladri Patra, Poranjyoti Barua and B. Jayaram Computerized evaluation of mean residence times in multicompartmental linear system and pharmacokinetics J. M. Villalba, A. J. Barbero, R. Diaz-Sierra, E. Arribas, M. J. Garcia-Meseguer, F. Garcia-Sevilla, M. Garcia-Moreno, J. A. Vidal De Labra and R. Varon

    • 93. UNC Charlotte | Department Of Chemistry
    Provides undergraduate and graduate programs including organic, analytical, biochemistry, nanoscale-science, materials science and computational chemistry.
    http://chemistry.uncc.edu/

    94. EMSL Gaussian Basis Sets
    Extensible Computational Chemistry Environment Basis Set Database, Version 8/01/01, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory.
    http://www.emsl.pnl.gov/forms/basisform.html

    95. IR Spectra, UV Spectra And NMR Spectra With Wavefunction Spartan
    Wavefunction Spartan is a general purpose chemistry software tool that includes a feature to calculate NMR spectra.
    http://www.computational-chemistry.co.uk/Spectroscopy.html
    Spartan Feature Sets:
    Other information:
    Bradford Mundy, Colby College:
    "Spartan is a powerful and easy to use software package. In instruction and research, it has proven to be an exciting new addition to our program." More testimonials.
    Ten Key Benefits
    What makes Spartan an essential purchase? Click here to find out.
    Trial Spartan
    Request a trial version
    Call us on:
    UK: 02890 320736
    IRL: 04890 320736
    Spectroscopy (IR Spectra, UV Spectra, NMR Spectra)
    As well as offering web access to the US NIST (National Institute of Standards and Technologies) IR spectra and UV databases and the University of Cologne NMR database, Spartan also offers the ability to calculate IR spectra, NMR spectra and UV spectra of molecules. It is also capable of calculating NMR chemical shifts using the Hartree-Fock and Density Functional Theory methods. NMR chemical shift calculations are available for Hartree-Fock and included in Spartan.
    For more information on all Spartans Databases click here.

    96. Prof. Dr. G. Bringmann (LS I): Startseite
    Marine natural products. New antimalarial agents. Tropical Plant Compounds. Neurodegeneration. Natural product synthesis. Computational Chemistry.
    http://www-organik.chemie.uni-wuerzburg.de/lehrstuehlearbeitskreise/bringmann/st
    Welcome to the Research Group of Prof. Dr. Dr. h.c. Bringmann
    Marine natural products News Wirkstoffe gegen Malaria Afrikanische Pflanzen aus der Familie der Affodill-Gewächse enthalten interessante Naturstoffe: Einige davon wirken im Laborversuch gegen Malaria-Erreger und Tumorzellen. Professor Gerhard Bringmann von der Universität Würzburg erforscht diese Naturstoffe; er kooperiert dabei mit den Universitäten... Exzellenzstipendien für den Kongo Die Universität Würzburg baut ihre partnerschaftlichen Beziehungen in der Demokratischen Republik Kongo aus. Nach der Universität Kinshasa besteht jetzt auch mit der Katholischen Universität Graben ein Kooperationsvertrag. Dass diese Partnerschaften leben, zeigt die Tatsache, dass inzwischen 24... Dechema-Posterpreis für Barbara Hertlein Mit dem Preis für das beste Poster wurde Barbara Hertlein aus unserem Arbeitskreis für ihr Poster "Total Synthesis, Stereostructures, and –dynamics of Novel N,C-Coupled Naphthylisoquinolines' bei den 22. Irseer Naturstofftagen der Dechema vom 24.-26. Februar 2010 im Kloster Irsee... Neue Wirkstoffe gegen Infektionskrankheiten Neue Ansätze zur Bekämpfung von Infektionskrankheiten standen im Mittelpunkt eines Symposiums, das Anfang Oktober an der Uni Würzburg stattgefunden hat. Mehr als 100 Teilnehmer nutzten die Gelegenheit, mit weltweit führenden Forschern aktuelle wissenschaftliche Ergebnisse zu diskutieren. Dazu...

    97. Virtual Computational Chemistry Laboratory
    Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection.
    http://www.vcclab.org
    http://www.vcclab.org Virtual Computational Chemistry Laboratory Home About Partners Software ...
    Contact
    Welcome! Willkommen! Bienvenue! Benvenuto! Bienvenida! Laskavo prosymo! Dobro pozhalovat'!
    This site provides free on-line tools, which we hope you will find helpful in performing computational chemistry, ADME/T and chemoinformatics tasks including the building and visualisation of chemical structures, the calculation of molecular properties and the analysis of relationships between chemical structure and properties. All these tools are developed, provided and supported by the VCCLAB partners
    Please feel free to browse our site and take advantage of the various on-line cheminformatics services provided. However, the calculation algorithms are running on remote servers, communicating via the Internet, so we are unable to control the speed of access to these services. An overview of on-line WWW resources for Phys-Prop calculations is also available.
    If you see http://146.107.217.178 click http://www.vcclab.org to correct the address. We could fix it automatically but some users can only access physical address due to DNS problems.

    98. Main Page - Avogadro - Free Cross-platform Molecule Editor
    Open source advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers flexible rendering and a powerful plugin architecture.
    http://avogadro.openmolecules.net/

    99. Mathematical Challenges From Theoretical/Computational Chemistry
    A report published by the National Research Council, National Academy Press, Washington, D.C. 1995.
    http://www.nap.edu/openbook.php?record_id=4886&page=R7

    100. Department Of Chemistry
    Programs in the core areas of chemistry organic, inorganic, analytical, biological, and physical and graduate research in the interdisciplinary areas of life sciences; materials; polymers; surface chemistry; computational chemistry and nanofabrication and devices. Offers details of course and degree programs, seminars, news and faculty.
    http://www.chem.psu.edu/

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