| Computational Chemistry List |
| CCL Home |
| http://www.ccl.net/chemistry/ |
| A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, q uantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular model ing, and associated archives |
| Home Page. Computational Chemistry List.
Resource for Computational Chemists.
Discussions on chemist ry software, data, conferences, jobs, quantum chemistry,
molecular mechanics, molecular dynamics, QS AR, molecular graphics,
molecular modeling, and associated archives |
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| chemistry, software, search, chemistry, computational, archives, resources, messages, please, suppor ting, computational, manual, fedora, supporting, discussions, please, services, source, sendmail, gr eylisting, available, newlead, sterimol, version, spanish, information, papers, support, regular, co mmunity, expressions, service, upload, lewars, catalysts, release, topics, document, solutions, mess ages, marvels, announcements, policy, instructions, subscribe, archive, software, resources, validat ion, database, elections |
ccl.net - rank der domain 514918 (213170 in US)
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| Centre for Molecular Modeling |
| Center for Molecular Modeling |
| http://cmm.info.nih.gov/modeling/ |
| Provides several tutorials related to molecular modeling, directory of software and links to databas es. |
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| modeling, molecular, center |
nih.gov - rank der domain 375 (163 in US)
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| MathMol |
| MathMol |
| http://www.nyu.edu/pages/mathmol/ |
| Provides students, teachers and researchers the basic concepts in mathematics and their connection t o molecular modeling. Links to Software, 3D libraries and tutorials. |
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| mathmol, students, school, modeling, contains, middle, molecular, version, library, hypermedia, text book, molecular, available, structures, software, tutorial, software, developed, important, grades, latest, interactive, density, designed, introductory, textbooks, updated, molecules, databases, volu me, contain, simulations, computer, javascripts, motion, activities, calculate, photosynthetic, stru cture, reaction, center, revised, review, allows, module, questions, comments, copyright, awards, la boratory, scientific |
nyu.edu - rank der domain 3792 (1457 in US)
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| Science/Chemistry/Computational |
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| Science/Chemistry/Computational |
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| Computational Chemistry and Organic Synthesis |
| Computational Chemistry and Organic Synthesis |
| http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html |
| A tutorial intended for experimental organic chemists, with emphasis on computational methods for lo cating and characterizing transition states. |
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| computational, chapter, course, emphasis, synthetic, techniques, chemists, modelling, chemistry, pro duct, transition, prepare, states, theory, structures, result, approach, molecular, coordinates, cen ter, synthesis, compare, literature, transition, organic, computational, chemistry, reactions, organ ized, threshold, locate, matrices, alternative, dialogue, between, encourage, theoretical, encourage d, program, through, colleagues, gamess, obtained, energies, contents, activation, search, identify, reaction, material, within |
ru.nl - rank der domain 52749 (887 in NL)
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| Computational Chemistry Comparison and Benchmark Database |
| CCCBDB Computational Chemistry Comparison and Benchmark Database |
| http://srdata.nist.gov/cccbdb/Default.htm |
| NIST database of small molecules with well established heat of formation, including results from man y computational methods, including semiempirical and ab initio with various basis sets. |
| The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to
experimen tal and computational thermochemical data for a selected set of gas-phase atoms and molecules as wel l as
tools for comparing experimental and computational ideal-gas thermochemical properties. |
| Computational chemistry, thermochemistry,
ab initio, enthalpy, entropy, vibrational frequencies,
molecular geometries, dipole moment, quadrupole, polarizability,
atomic charges, vibrational sc aling factor, heat of formation, bond length,
bond angles, internal rotation, inversion |
| benchmark, database, chemistry, cccbdb, computational, comparison |
nist.gov - rank der domain 14525 (5620 in US)
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| Molecular Docking Web |
| Dr Garrett M. Morris |
| http://www.scripps.edu/mb/olson/people/gmm/ |
| Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resourc es. |
| Protein-ligand Docking and Computational Chemistry resources. |
| protein-ligand docking, molecular modeling, computational chemistry, bioinformatics,structure-based drug design |
| molecular, chemistry, protein, molecular, database, biology, protein, structure, structures, search, database, sequence, software, information, science, university, journal, computational, online, aut odock, bioinformatics, information, institute, library, modelling, search, python, sequence, biology , chemical, center, protease, structure, research, design, science, databases, provides, structural, compounds, virtual, visualization, windows, american, chemistry, structures, smiles, analysis, soft ware, analysis, laboratory |
scripps.edu - rank der domain 96146 (38750 in US)
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| Molecular Modeling for Organic Chemistry |
| Molecular Modelling |
| http://www.ch.ic.ac.uk/local/organic/mod/ |
| Summary of lecture course which aims to introduce the hierarchy of computational modeling methods us ed in Organic Chemistry. Links to background and supplemental information. |
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| molecular, modelling |
| (SLD : ac.uk) |
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| QSAR World |
| QSAR World - Home |
| http://www.qsarworld.com/ |
| Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature |
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| QSAR, QSAR World, Wendy Warr, Andreas Bender, in silico chemistry, Machine learning, Statistics, QSA R Literature, Datasets, QSAR Events, Events calendar, Analytics, ADME, Software, Pharma industry, Pa tents, Post query, Random forest, Virtual Screening, Molecular, similarity, Descriptor, Descriptor c hoice, Classification, Regression, Economics of QSAR, Cheminformatics |
| document, xmlhttpreq, escape, getelementbyid, emailid, navigator, useragent, article, sciences, acti vity, strand, function, download, qsarworld, structure, pharma, industry, pharma, addthis, screen, w indow, location, challenge, rajarshi, modeling, results, updatepage, applications, getquerystring, c omputing, interview, computing, featured, resource, online, xmlhttprequest, dedicated, quantitative, effort, modeling, application, substr, contact, strurl, resources, relationship, facilitated, resea rchers, activexobject, professionals, students |
| (SLD : qsarworld.com) |
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| Science/Chemistry/Computational |
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| Cambridge University Silicon Graphics Teaching Laboratory |
| silicon graphics teaching laboratory |
| http://www.ch.cam.ac.uk/cil/SGTL/ |
| An outline of a course in computational chemistry. Includes exercises in conformational search, mole cular dynamics, visualization, and databases. |
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| practical, chemistry, cambridge, information, teaching, access, department, laboratory, database, ch emical, computers, computers, available, computational, graphics, course, replaced, databases, cryst allographic, silicon, university, unpublished, interested, attending, protein, documentation, course s, restricted, goodman, contact, jonathan, chemistry, exercises, utilities, transition, daresbury, o utline, service, beilstein, upgrade, details, computational, conformation, lensfield, problems, prac tice, privacy, accessibility, provided, webmaster, searching |
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| Basis Set Exchange (BSE) |
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| https://bse.pnl.gov/bse |
| Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, includin g effective core potentials. |
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| portal, redirecting |
| (SLD : ww.https:) |
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| Chemical Aid |
| Elements, Chemicals and Chemistry - Homework Answers |
| http://www.chemicalaid.com/ |
| Periodic table, element information, glossary and tools. |
| Chemistry, Elements and More Chemistry. Information on the Elements and Chemistry Tools. |
| School, Education, Help, Homework, Science, Chemistry, Elements, Chemical, Online, H, Hydrogen, He, Helium, Li, Lithium, Be, Beryllium, B, Boron, C, Carbon, N, Nitrogen, O, Oxygen, F, Fluorine, Ne, Ne on, Na, Sodium, Mg, Magnesium, Al, Aluminium, Si, Silicon, P, Phosphorus, S, Sulfur, Cl, Chlorine, A r, Argon, K, Potassium, Ca, Calcium, Sc, Scandium, Ti, Titanium, V, Vanadium, Cr, Chromium, Mn, Mang anese, Fe, Iron, Co, Cobalt, Ni, Nickel, Cu, Copper, Zn, Zinc, Ga, Gallium, Ge, Germanium, As, Arsen ic, Se, Selenium, Br, Bromine, Kr, Krypton, Rb, Rubidium, Sr, Strontium, Y, Yttrium, Zr, Zirconium, Nb, Niobium, Mo, Molybdenum, Tc, Technetium, Ru, Ruthenium, Rh, Rhodium, Pd, Palladium, Ag, Silver, Cd, Cadmium, In, Indium, Sn, Tin, Sb, Antimony, Te, Tellurium, I, Iodine, Xe, Xenon, Cs, Cesium, Ba, Barium, La, Lanthanum, Ce, Cerium, Pr, Praseodymium, Nd, Neodymium, Pm, Promethium, Sm, Samarium, E u, Europium, Gd, Gadolinium, Tb, Terbium, Dy, Dysprosium, Ho, Holmium, Er, Erbium, Tm, Thulium, Yb, Ytterbium, Lu, Lutetium, |
| element, position, calculator, absolute, document, general, height, equation, periodictable, chemica ls, display, atomicnumber, homework, symbol, script, chemistry, atomicweight, elements, center, 6s25 9prpraseodymium140, 6s258cecerium140, 6s257lalanthanum138, 6s262smsamarium150, 6s267hoholmium164, 6s 266dydysprosium162, 6s268ererbium167, 6s271lulutetium174, 6s270ybytterbium173, 6s269tmthulium168, 6s 265tbterbium158, 6s261pmpromethium, 6s260ndneodymium144, 3d526feiron55, 6s264gdgadolinium157, 938045 , 6s263eueuropium151, 5s138srstrontium87, 4p637rbrubidium85, 4p536krkrypton83, 5s239yyttrium88, 5s24 1nbniobium92, 5s240zrzirconium91, 4p435brbromine79, 4s229cucopper63, 4s130znzinc65, 4s228ninickel58, 4s231gagallium69, 4p334seselenium78, 4p233asarsenic74, 4p132gegermanium72, 5s142momolybdenum95 |
chemicalaid.com - rank der domain 884103 (361120 in US)
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| 3D PNP Solver |
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| http://79.110.196.156/3dpnp/3dpnpsolver.html |
| Provides a tool that solves Poisson-Nernst-Planck equations in 3D using finite difference method. So ftware can be downloaded as Matlab/Octave sources or used as a web service. |
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