41. CCL Home A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives http://www.ccl.net/chemistry/

Computational Chemistry made SIMPLE http://www.ccl.net/chemistry/index.shtml CCL Home About CCL Rules Instructions Supporting CCL ... Chemistry, 2nd Ed Messages in a queue: 1 (approx. wait time: 00:00 hours) Test Drive a GPU for Free Welcome to the CCL Website! ACS COMP Division supports CCL: ELECTIONS 2009 Wombat Bioactivity Database: The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. If you want it to continue, please support it with your participation in discussions contributing files to the CCL archives use of its paid services and becoming its supporting member It is estimated that more than 3000 members in more than 50 countries are reading CCL messages regularly. Normally, the traffic does not exceed 20 messages a day. You can examine all past messages The discussions cover all aspects of computational chemistry; however, before posting, contributors are asked to read the instructions and regulations . Please SUPPORT CCL to ensure its continuing service to the community.

42. Computational Chemistry - Chemistry: Foundations And Applications | HighBeam Res Computational Chemistry find Chemistry Foundations and Applications articles. div id= bedoc-text h1Computational Chemistry/h1 hr/ pIn 1929, shortly after the emergence http://www.highbeam.com/doc/1G2-3400900125.html

43. Computational Chemistry And Organic Synthesis A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html

Computational Chemistry and Organic Synthesis A course to introduce computational chemistry to synthetic-organic chemists, who would like to understand why they got the product they got and not (always) the compound they wanted. With emphasis on the Transition State (TS): how to construct it, characterize it, and compare it to other alternatives. Starting with conformational changes, and ending with 'real' reactions. (AMPAC5.0 GUI graphics) Introduction At the CAOS/CAMM Center we noticed an increasing interest, from synthetic chemists, for molecular modelling as a tool, next to spectroscopic and other physical techniques. Mostly what they are after is an explanation for experimental product ratios. This observation inspired us to compose a course on this subject, with emphasis on a practical approach and a minimum of mathematics or theory. Molecular modelling is interpreted here as the interactive combination of visualization and computational techniques, with emphasis on the former. These days computational chemistry is more or less the same, but with emphasis on the latter. Visualization has become an integral part of almost all computational methods.

44. Gordon Research Conferences - Conference Program August 29 September 3, 2010 Les Diablerets Conference Center Les Diablerets, Switzerland http://www.grc.org/programs.aspx?year=2010&program=compchem

45. CCCBDB Computational Chemistry Comparison And Benchmark Database NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets. http://srdata.nist.gov/cccbdb/Default.htm

46. Dr Garrett M. Morris Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources. http://www.scripps.edu/mb/olson/people/gmm/

Docking Structures Drug Design Bioinformatics ... MacSlash Is ditchwater dull? Naturalists with microscopes have told me that it teems with quiet fun. G. K. CHESTERTON, The Spice of Life Molecular Docking Three-dimensional molecular structure is one of the foundations of structure-based drug design . Often, data are available for the shape of a protein and a drug separately, but not for the two together. Docking is the process by which two molecules fit together in 3D space. The program AutoDock was originally written in FORTRAN-77 in 1990 by David S. Goodsell here in Arthur J. Olson's laboratory. It was designed to perform automated docking of ligands (small molecules like a candidate drug) to their macromolecular targets (usually proteins, sometimes DNA). In 1991, I took over the work on AutoDock. My work focuses on adding new science to AutoDock, including better search methods and parameters, better empirical free energy scoring functions, and on applying AutoDock to real-world problems in medicinal chemistry, in particular HIV-1 protease inhibitors. I have also applied AutoDock to the problem of protein-protein docking, notably to HIV neutralizing antibody b12 to HIV gp120. AutoDock is free to academics, and includes source code. The AutoDock Home Page - software for automated docking and scoring of flexible ligands to receptors.

47. Cambridge University Silicon Graphics Teaching Laboratory An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases. http://www.ch.cam.ac.uk/cil/SGTL/

48. CCCBDB Computational Chemistry Comparison And Benchmark Database Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods. http://srdata.nist.gov/cccbdb/

49. Computational Chemistry Links Some resources on computational chemistry This page contains a few links to some computational chemistry resources that are available on the web. http://www.zyvex.com/nanotech/compChemLinks.html

Some resources on computational chemistry This page contains a few links to some computational chemistry resources that are available on the web. Reviews in Computational Chemistry by Lipkowitz and Boyd is an excellent series of books which does just that. Unlike most review series, it includes introductory and tutorial as well as more advanced material. The World-Wide Web Virtual Library: Chemistry is an excellent starting place to look for any chemistry related information. A more general page of links to chemistry resources QCPE (The Quantum Chemistry Program Exchange) provides a wide range of computational chemistry software, often free. NIH has a page on molecular modeling and has a guide to software. An online-text which discusses aspects of quantum mechanics, the Born-Oppenheimer approximation , and molecular mechanics. I've had some direct experience with a few software packages: MSI's Cerius 2 provided an excellent but relatively expensive package which ran on several commercial platforms (SGI, RS6000, and the like). Hypercube's Hyperchem under Windows on the PC provides excellent capabilities at the price.

50. AIChE Computational Chemistry Discussion Group Academic research groups Online courses and texts Commercial and free software Other useful sites Journals, technical reports, and review articles http://www.ecs.umass.edu/che/am3/AIChE97.html

Computational Chemistry in Chemical Engineering: An AIChE Discussion Group Academic research groups On-line courses and texts Commercial and free software Other useful sites ... Computational Chemistry and Its Industrial Applications ," 1996 AIChE meeting 1995 AIChE meeting report Contacts for information: Ken Cox (Ohio State University, coxk@kcgl1.eng.ohio-state.edu Phil Westmoreland (University of Massachusetts Amherst, westm@ecs.umass.edu Many companies have on-going efforts that use computational chemistry to accelerate development of new specialty materials and to obtain needed thermochemistry and kinetics. By "computational chemistry," we include: Molecular mechanics, Molecular dynamics, Semi-empirical and ab initio quantum mechanics, and Quantum reaction-rate theories used to obtain transport, thermochemical, kinetic, and mechanical properties. Examples of current applications are development of adhesives and coatings, adsorbents, enzymes for detergents, halon replacements, homogeneous and heterogeneous catalysts, pharmaceutical drugs, stabilized emulsions, and structured polymers. Success or the lack of success has depended on technical and institutional features, such as:

51. חברת אאוטסורסינג המספקת פתרונות בתחום הכימיה החישובית Freelance outsourcing company which provides computational chemistry services within the fields of pharmaceutics and general organic and inorganic chemistry. http://www.molecusource.com

English Molecusource - outsourcing solutions in computational chemistry ברוכים הבאים לאתר חברת Molecusource .Molecusource Molecusource עוסקת במתן פתרונות בתחום הכימיה החישובית בענפי הכימיה השונים.

52. Computational Chemistry : Article : Nature Reviews Drug Discovery Identifying molecules that might fulfil the stringent criteria necessary to become a drug from the vast number of possibilities has often been likened to searching for a needle http://nature.com/uidfinder/10.1038/nrd2271

Jump to main content Jump to navigation nature.com homepage ... Login Search This journal All of Nature.com Advanced search Journal home Archive Careers and Recruitment Full Text Careers and Recruitment Nature Reviews Drug Discovery (March 2007) doi Computational chemistry Top of page Abstract Identifying molecules that might fulfil the stringent criteria necessary to become a drug from the vast number of possibilities has often been likened to searching for a needle in a haystack. Two computational chemists with a focus on drug discovery, Yvonne Martin and Brian Shoichet, discuss what attracts them to working on strategies to cut the haystack down to size. Yvonne Martin Recently retired as Senior Volwiler Research Fellow, Advanced Technology Division of Drug Discovery, Global Pharmaceutical Research and Development, Abbott, Chicago, Illinois, USA. This kind of success with models is an aspect of her role that Martin finds particularly rewarding. "Nevertheless, it is frustrating that we don't yet have computational methods that solve most of the problems faced by a medicinal chemist," says Martin. "For example, we wish computational methods could accurately forecast the affinity of a ligand for a protein, or accurately predict the water solubility of compounds." These problems are sure to keep computational chemists occupied in the future, and there are plenty more ambitious goals if they are addressed, such as predicting how a compound would affect a network of proteins. Brian Shoichet Professor of Pharmaceutical Chemistry, Department of Pharmaceutical Chemistry, University of California, San Francisco, USA.

53. HBar Solutions - Computational Chemistry And Molecular Modeling Offers consulting, contract research and customized software within computational chemistry and molecular and materials modeling and simulations. http://www.hbarsol.com

About hBar Solutions Contact us Computational Chemistry Web Service Blog Your Expert in Computer-Aided Chemistry Consultancy and Contract Research Customized Solutions Online Services and Cloud Computing Your Expert in Applying Computational Chemistry hBar Solutions ApS is an expert in computational chemistry and provides contract research and consultancy services, customized solutions and online services. We are particularly competent in employing atomic-scale simulations molecular modeling to questions about chemical reactivity Consultancy and Contract Research Solve chemical problems with computational chemistry We can help you with solving your chemical problems using computational chemistry, either by letting us making the calculations (contract research) or by assisting you in how to do it (consultancy). See box to the left for our peak competencies. Contact Us! Customized solutions Save time and resources on automating procedures Insufficient CPU capicity or too much repetitive time consuming and tedious work with the calculations you want? Contact us to see if we can come up with a simplified solution. Contact Us!

54. Chem 126 Main Page: Computational Chemistry Course At UCSB Lecturer Dr. Kalju Kahn Office PSBN 2623, Phone 893-6157 E-mail kalju@chem.ucsb.edu, Website http//www.chem.ucsb.edu/~kalju. Mission statement http://www.chem.ucsb.edu/~kalju/chem126/

Chem 126 Computational Chemistry Fall 2008 Lecturer: Dr. Kalju Kahn Office: PSB-N 2623, Phone: 893-6157 E-mail: kalju@chem.ucsb.edu, Website: http://www.chem.ucsb.edu/~kalju Mission statement The course focuses on learning the principles of computational chemistry and computer-based molecular design. Both molecular mechanical and quantum mechanical models are covered. Students will learn a variety of commonly used techniques, such as geometry optimization, location of transition states, conformational analysis, and prediction of molecular and spectroscopic properties. Students will learn basics of implementing key algorithms, such as Newton-Rhapson minimization, and normal mode analysis of vibrational motions. Students also will become familiar with different software packages, including MOLDEN for general model building, Gaussian PC GAMESS , and Dalton for quantum chemical calculations, and BOSS for liquid simulations. Students who complete the course are expected to be able to ask questions that can be solved with modern computational approaches and choose right computational tools to assist in their current or future research. Course Materials Syllabus General information about the course PDF Last Years Computational Chemistry 126 by Dr. Kirtman: 2007

55. Drug Discovery And Rational Drug Design For R&D - OribasePharma - Innovative Mol Computational chemistry based company providing chemoinformatic tools and services for scientists in pharmaceuticals and agrochemicals. http://www.novadecision.com/

Home Expertise News About Us ... Home Go To Custom Synthesis Building blocks Our expertise Latest News ... View all Downloads Corporate Brochure Our Building Block Catalog Your Expert Partner For Efficient Drug Discovery OriBase Pharma is an international contract research organization (CRO) specialized in the design and chemistry synthesis of kinase inhibitors, and dedicated to accelerating drug discovery processes. Our mission is to deliver safe, drug-like novel molecular entities Our technologies are based on a unique combination of rational in silico drug design medicinal chemistry services Value Creation for Our Clients within 18-24 months cycle time, including 2-3 iterations Current success: 10-20% hit-ratein 4 projects IP created belongs to the client Valuable ROI for our clients OriBase Pharma is involved in all drug discovery stages from hit identification to lead optimization and delivery of new drug candidates in a quick and cost effective manner. OriBase Pharma has worked on a wide range of therapeutic target classes and has a specific expertise in kinase inhibitors design. With our innovative approach and

56. Computational Chemistry For Chemistry Educators Oct. 6, 2008 ג€” The materials on this site have been updated! View the new content Labs using WebMO Updated Lectures http://www.computationalscience.org/ccce/

Location : CCCE home Oct. 6, 2008 Labs using WebMO Updated Lectures Welcome to Computational Chemistry for Chemistry Educators (CCCE)! This site is the companion Web-based resource for the Molecular Modeling workshop offered through the National Computational Science Institute (NCSI) , funded in part by the National Science Foundation (NSF) . This page describes the course content, the target audience, and the learning objectives. Course Description Courses Objectives You can also go directly to the Course by selecting your session using the drop down menu. Shodor Education Foundation, Inc. Introduction to Computational Chemistry Basis Sets Choice of Theorectical Method Single Point Energies and Geometry Optimizations Electron Densities, Electrostatic Potentials, and Reactivity Predictions Modeling in Solution Computing Spectroscopic and Thermochemical Properties Quantitative Structure Activity/Property Relationships (QSAR/QSPR) Transition States Computational Study of System Dynamics Biochemical Applications of Computational Chemistry Developed by The Shodor Education Foundation, Inc.

57. CUC3 Home Page Condensed matter science, surface science and statistical mechanics of complex and disordered systems. http://www-theor.ch.cam.ac.uk/

University of Cambridge Department of Chemistry Theoretical Chemistry The Cambridge University Centre for Computational Chemistry groups theoretically-minded members of the Cambridge Department of Chemistry in premises on the recently refurbished third floor of the Department. Around 50 members, comprising staff, research fellows, postdoctoral associates, postgraduate students, and visiting scientists from all over the world, work on many aspects of theoretical and computational chemistry. ab initio MD, as well as global optimization algorithms for the exploration of multi-dimensional energy surfaces. Aqueous CuII ion showing highest occupied molecular orbital. Instantaneous snapshot sampled from a spin polarized Car-Parrinello simulation. Image provided by Michiel Sprik Members Research History of the Theoretical Sector of the Chemistry Department ... Contact details Information provided by webadmin@theor.ch.cam.ac.uk Last modified on Tuesday, 17-Nov-2009 14:22:20 GMT

58. Masters Degree In Computational Chemistry Masters Degree in Computational Chemistry Michigan State University. A. OVERVIEW The Masters Degree in Computational Chemistry offered by the Michigan State University http://www.cem.msu.edu/~compchem/

Masters Degree in Computational Chemistry Michigan State University A. OVERVIEW B. Admission Requirements Candidates for the M.S. program in Computational Chemistry are expected to have completed the equivalent of a Bachelor's degree in Chemistry. Deficiencies in specific areas at the undergraduate level must be removed by passing undergraduate courses in those areas. C. Qualification Exams Upon entrance to the graduate program, all students who have not completed the GRE Advanced Test in Chemistry with a grade in the 75th or higher percentile (or with a raw score of at least 700) are required to take Qualification Examinations. These cover basic facts and concepts at an undergraduate level in the following four areas of Chemistry: Analytical, Inorganic, Organic, and Physical. The grading of these examinations is on a Qualify (Q)/No Qualify (N) basis. The examination results are used to assess academic preparation in Chemistry, and to assist in developing a useful curriculum for each student. To be certified for the Masters degree a student must earn a Q grade on the qualification exams in any two areas or earn one Q grade on the qualification exams and earn a 3.0 or higher in a designated course. D. Representative Course Sequence

59. Computational Chemistry Group Homepage Ab initio quantum chemistry and computational thermochemistry. http://www.nist.gov/compchem/

NIST Time NIST Home About NIST Contact Us ... Chemical and Biochemical Reference Data Division Computational Chemistry Group Computational Chemistry Group Welcome The Computational Chemistry Group develops, validates and applies computational chemistry methods for estimating and predicting the chemical and physical properties of molecules; evaluates new theories, models, estimation methods, and computational techniques for the study of physical-chemical properties of molecules, including thermochemistry, kinetics, reaction mechanisms as well as electrical, magnetic and optical properties of materials; compiles and disseminates comparisons of computational predictions with experimental measurements to provide a framework upon which to establish the accuracy and precision of computational methods; and develops resources to provide guidance to researchers in industry, academia and national laboratories in the use of computational chemistry methods. Programs/Projects Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids Density Functional Tight Binding Methods Explosives Decomposition Chemistry Peptide Ion Fragmentation — Proteomics is an emerging technology that promises instant diagnoses of disease based upon characteristic molecular "markers." The primary analytical tool is tandem mass spectrometry. … Solvation Thermodynamics Understanding Protein Solution Phase Behavior via Coarse-Grained Modeling Virtual Measurements Selected Publications Molecular Dynamics Study of Surface-Tethered S(CH CH O) CH^d3: Helix Formation and Thermal Disorder ... Pair Correlation Functions in Mixtures of Lennard-Jones Particles Products and Services

60. WebMO - Computational Chemistry On The WWW WebMO is a free World Wide Webbased interface to computational chemistry packages. WebMO can be installed on the following platforms Windows 2000, XP http://www.webmo.net/

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