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computational biological chemistry
https://www-jmg.ch.cam.ac.uk/cil/SGTL/bio/index.html6 May 2024: university of cambridge. computational biological chemistry. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Computational Biological -
Magnus
https://www-jmg.ch.cam.ac.uk/tools/magnus/6 May 2024: university of cambridge. Magnus. Experimental Data Checker__. RSC experimental data checker. Periodic Table: atomic and molecular properties. Kinetics and Thermodynamics. Miscellaneous. a javascript program to calculate quantities for reactions -
data
https://www-jmg.ch.cam.ac.uk/data/6 May 2024: university of cambridge. data. Chemical Literature. Subscription required:. New molecules. Part III data. 2005-2024; privacy; last updated May 6, 2024. -
Genetic Algorithm Conformation Search (gacs)
https://www-jmg.ch.cam.ac.uk/software/gacs.html6 May 2024: university of cambridge. Genetic Algorithm Conformation Search (gacs). A detailed description of gacs and its applications have been published:. J. Chem. Inf. and Comp. Sci. (1998) N. Nair and J. M. Goodman, 1998, 38, 317-320. Goodman Group, -
Strecker Reaction
https://www-jmg.ch.cam.ac.uk/publications/ja808715j.html6 May 2024: university of cambridge. Strecker Reaction. Mechanism of BINOL-Phosphoric Acid-Catalyzed Strecker Reaction of Benzyl Imines. L. Simon and J. M. Goodman J. Am. Chem. Soc. 2009. 131, asap. DOI:Building on the work reported in ja800793t we examined -
NMR calculation resources: CP3 and DP4
https://www-jmg.ch.cam.ac.uk/tools/nmr/6 May 2024: university of cambridge. Assignment of stereochemistry and structure using CP3 and DP4. Resources. Publications. DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure. A. Howarth, K. Ermanis and J. M. Goodman. Chemical Science -
molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/6 May 2024: university of cambridge. molecules. index of:. Notes. Interactive molecules using Jmol. SMILES strings from ChemDraw Pro. Canonical SMILES fromfrom cInChI version 1. MInChI is an experiment. Goodman Group, 2005-2024; privacy; last updated May 6, 2024 -
chemical database service
https://www-jmg.ch.cam.ac.uk/cil/SGTL/CDS.html6 May 2024: university of cambridge. chemical database service. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Chemical Database Service at Daresbury. -
flip
https://www-jmg.ch.cam.ac.uk/software/flip.html6 May 2024: university of cambridge. flip. The stereoinverting program 'flip' is available for downloading from this page. A full description of the program is available: J. Chem. Soc. Perkin II (1997) A. Bueno Saz and J. M. Goodman, 1201-1204. Please cite this -
Brønsted or Lewis Acid Activation?
https://www-jmg.ch.cam.ac.uk/publications/ol802270u.html6 May 2024: university of cambridge. Brønsted or Lewis Acid Activation? Mechanistic Insights into the Catalytic Asymmetric Allylboration of Ketones: Brønsted or Lewis Acid Activation? R. S. Paton, J. M. Goodman and S. C. Pellegrinet Org. Lett. 2009, 11, -
c2k
https://www-jmg.ch.cam.ac.uk/data/c2k/6 May 2024: university of cambridge. c2k. Two thousand of the best chemistry sites. All of these sites are checked every month; 140 countries listed. This index and the programs used to maintain it are developed in thei) Organic. (vi) Engineering and Technology. -
Consecutive reactions
https://www-jmg.ch.cam.ac.uk/tools/magnus/kinetic.html6 May 2024: university of cambridge. Consecutive reactions. Consecutive first step reversible reactions. A turns into B, with rate constant k. 1. , which turns into C, with rate constant k. 2. Now, B can turn back into A, with rate constant k. -1. Sorry, your -
silicon graphics teaching laboratory
https://www-jmg.ch.cam.ac.uk/cil/SGTL/6 May 2024: university of cambridge. silicon graphics teaching laboratory. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Silicon Graphics Teaching -
chng
https://www-jmg.ch.cam.ac.uk/software/chng.html6 May 2024: university of cambridge. chng. The program 'chng' which mutates molecules is available for downloading from this page. A full description of the program is available: J. Chem. Soc. Perkin II (1997) A. G. Leach and J. M. Goodman, 1205-1208. Please -
Hantzsch Ester Hydrogenation
https://www-jmg.ch.cam.ac.uk/publications/ja800793t.html6 May 2024: university of cambridge. Hantzsch Ester Hydrogenation. Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids. L. Simón and J. M. Goodman J. Am. Chem. Soc. 2008, 130, 8741-8747. This -
Kinetic Resolution Calculation
https://www-jmg.ch.cam.ac.uk/tools/magnus/KinRes.html6 May 2024: university of cambridge. Kinetic Resolution Calculation. Kinetic Resolution Calculation. Sorry, your web browser does not support java. The equations used by this applet were developed by H B Kagan. References are given in the paper: J M Goodman, -
Solubility Challenge
https://www-jmg.ch.cam.ac.uk/data/solubility/6 May 2024: university of cambridge. Solubility Challenge. Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements? J. Chem. Inf. Modeling 2008, 48, 1289-1303. DOI: 10.1021/ci800058v. Antonio Llinàs, Robert C. -
contributors to acca
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/history.html6 May 2024: university of cambridge. contributors to acca. Contributors to Acca. A number of people have worked on Acca. -
ACCA
https://www-jmg.ch.cam.ac.uk/software/acca.html6 May 2024: university of cambridge. ACCA. This program combines. into a single executable, and adds many extra commands. Descriptions of some parts of Acca have been published:. J. Chem. Soc. Perkin II (1997) A. Bueno Saz and J. M. Goodman, 1201-1204. J. Chem. -
Thiourea catalysis
https://www-jmg.ch.cam.ac.uk/publications/b817283h.html6 May 2024: university of cambridge. Thiourea catalysis. What is the mechanism of amine conjugate additions to pyrazole crotonate catalyzed by thiourea catalysts? L. Simon and J. M. Goodman, Org. Biomol. Chem. 2009, 7, 483-487. Related work on proton-transfer -
Molecules
https://www-jmg.ch.cam.ac.uk/tools/magnus/molecules/6 May 2024: university of cambridge. Molecules. Simple Structures. chair, boat, twist boat, methyl cyclohexane. Fused rings: trans-decalin, cis-decalin, bicyclo [2.2.2] octane, bicyclo [2.2.1] heptane (norbornane), adamantane. Other saturated rings: cyclo -
chemistry in the united kingdom
https://www-jmg.ch.cam.ac.uk/data/c2k/uk.html6 May 2024: university of cambridge. chemistry in the united kingdom. c2k - Chemistry in the UK. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2021. United Kingdom. University Chemistry -
jaguar
https://www-jmg.ch.cam.ac.uk/cil/jaguar.html6 May 2024: university of cambridge. jaguar. Jaguar may be used as an independent program, but it is easiest to set up calculations using the Maestro interface. Documentation as PDF files in the directory: /usr/glea/schrodinger/docs/jaguar4/pdf/. Helpful -
Eadfrith
https://www-jmg.ch.cam.ac.uk/software/eadfrith.html6 May 2024: university of cambridge. Eadfrith. The molecular display program Eadfrith is available for downloading from this page. Eadfrith is described in: J. Mol. Graph. 1996, 14, 59-61. J. M. Goodman. Please cite this reference if you use the program. -
Ring-Opening Polymerization
https://www-jmg.ch.cam.ac.uk/publications/jo702088c.html6 May 2024: university of cambridge. Ring-Opening Polymerization. The Mechanism of TBD-Catalyzed Ring-Opening Polymerization of Cyclic Esters. L. Simon and J. M. Goodman J. Org. Chem. 2007, 72, 9656-9662. We show that the proton-transfer process, Mechanism B -
Molecular Weight Calculation
https://www-jmg.ch.cam.ac.uk/tools/magnus/MolWeight.html6 May 2024: university of cambridge. Molecular Weight Calculation. Sorry, your web browser does not support java. The data for atomic weights and isotope distributions can be examined using the periodic table applet. August 2006: modified to allow for the -
chemists in the academic world
https://www-jmg.ch.cam.ac.uk/data/c2k/people/6 May 2024: university of cambridge. chemists in the academic world. Chemists in the Academic World. UK Universities. European Universities. USA Universities. Universities in the Rest of the World. The Java version is a single file of about 500 kB. It sometimes -
rasmol notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rasmol.html6 May 2024: university of cambridge. rasmol notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Rasmol Notes. of Rasmol documentation is only -
Accessible Chemical Space of Alkanes
https://www-jmg.ch.cam.ac.uk/publications/ci700246b.html6 May 2024: university of cambridge. Accessible Chemical Space of Alkanes. Exploration of the Accessible Chemical Space of Acyclic Alkanes. R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2007, 47, 2124-2132. DOI: 10.1021/ci700246b. It is not possible to -
Solutions to Kinetic Equations
https://www-jmg.ch.cam.ac.uk/software/kin_demo.html6 May 2024: university of cambridge. Solutions to Kinetic Equations. A detailed description of these programs has been submitted for publication:. J. Chem. Ed. (1999) 76, 275-277. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
Optical Rotation Calculation
https://www-jmg.ch.cam.ac.uk/tools/magnus/optRot.html6 May 2024: university of cambridge. Optical Rotation Calculation. Sorry, your web browser does not support java. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
utilities
https://www-jmg.ch.cam.ac.uk/cil/utilities.html6 May 2024: batq. List all jobs on the batch queues, including those submitted by other people (note. -
glycine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/gly.html6 May 2024: university of cambridge. glycine. Glycine. Gly. G. Glycine is achiral. SMILES. NCC(O)=O. Canonical SMILES NCC(=O)O. InChI. InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5). -
Concomitant Hydrate Polymorphism
https://www-jmg.ch.cam.ac.uk/publications/cg700908m.html6 May 2024: university of cambridge. Concomitant Hydrate Polymorphism. Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution. A. Llinas, J. C. Burley, T. J. Prior, R. C. Glen and J. M. Goodman Cryst. Growth Des. 2008, 8, 114 -
The Eyring Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/eyring.html6 May 2024: university of cambridge. The Eyring Equation. The Eyring Equation applet. Sorry, your browser does not support Java. J. M. Goodman, P. D. Kirby, and L. O. Haustedt Tetrahedron Lett. 2000, 41, 9879-9882. Goodman Group, 2005-2024; privacy; last -
zolpidem
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/zolpidem.html6 May 2024: university of cambridge. zolpidem. Literature. Zolpidem, which is used as a sleeping pill, has also been reported to temporarily revive some people from a permanent vegetative state. -
printing
https://www-jmg.ch.cam.ac.uk/cil/SGTL/print.html6 May 2024: university of cambridge. printing. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Printing. To print out files, use an ethernet connected -
Conjugate Alkenylation of Enones
https://www-jmg.ch.cam.ac.uk/publications/jo8007463.html6 May 2024: university of cambridge. Conjugate Alkenylation of Enones. Theoretical Study of the Asymmetric Conjugate Alkenylation of Enones Catalyzed by Binaphthols. R. S. Paton, J. M. Goodman and S. C. Pellegrinet J. Org. Chem. 2008, 73, 5078-5089. DOI: 10.1021 -
Solubility Challenge
https://www-jmg.ch.cam.ac.uk/publications/ci800058v.html6 May 2024: university of cambridge. Solubility Challenge. Solubility Challenge: Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements. A. Llinas, R. C. Glen, J. M. Goodman J. Chem. Inf. Model. 2008, 48, -
glutamic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/glu.html6 May 2024: university of cambridge. glutamic acid. Glutamic Acid. Glu. E. SMILES. N[C@H](C(O)=O)CCC(O)=O. Canonical SMILES NC(CCC(=O)O)C(=O)O. InChI. InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1. AuxInfo=1/1/N:4,1,3,5,8,2,6,7,9,10 -
Molecular Square Host
https://www-jmg.ch.cam.ac.uk/publications/ja801508q.html6 May 2024: university of cambridge. Molecular Square Host. Dynamic Combinatorial Discovery of a [2]-Catenane and its Guest-Induced Conversion into a Molecular Square Host. K. R. West, R. F. Ludlow, P. T. Corbett, P. Besenius, F. M. Mansfeld, P. A. G. Cormack, -
histidine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/his.html6 May 2024: university of cambridge. histidine. Histidine. His. H. SMILES. N[C@@H](CC1=CN=CN1)C(O)=O. Canonical SMILES NC(Cc1cnc[nH]1)C(=O)O. InChI. InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1. AuxInfo=1/1/N:3,5,7,4,2,9,1 -
benzene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/benzene.html6 May 2024: university of cambridge. benzene. SMILES. C1=CC=CC=C1. Canonical SMILES. c1ccccc1 </testarea> <p> <b>InChI</b><br> <textarea name="inputData" cols="80" rows="8" readonly wrap=soft> InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H. AuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3 -
proline
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/pro.html6 May 2024: university of cambridge. proline. Proline. Pro. P. SMILES. OC([C@@]1([H])NCCC1)=O. Canonical SMILES OC(=O)C1CCCN1. InChI. InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1. -
conquest
https://www-jmg.ch.cam.ac.uk/cil/conquest.html6 May 2024: university of cambridge. conquest. In order to run Conquest, type:. cq. Conquest will generate a series of files beginning. searchname. (or whatever other filename you choose) with a number of extensions. This command will bring up the Conquest -
phenylalanine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/phe.html6 May 2024: university of cambridge. phenylalanine. Phenylalanine. Phe. F. SMILES. N[C@](CC1=CC=CC=C1)([H])C(O)=O. Canonical SMILES NC(Cc1ccccc1)C(=O)O. InChI. InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1. AuxInfo=1/1/N:8,7,9 -
arginine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/arg.html6 May 2024: university of cambridge. arginine. arginine. Arg. R. SMILES. N[C@@H](CCCNC(N)=N)C(O)=O. Canonical SMILES NC(CCCNC(=N)N)C(=O)O. InChI. InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1. AuxInfo=1/1/N:4,3,5,2,10,7 -
Polymorph control
https://www-jmg.ch.cam.ac.uk/publications/jdrudis200711006.html6 May 2024: university of cambridge. Polymorph control. Polymorph control: past, present and future. A. Llinas and J. M. Goodman Drug Discovery Today 2008, 13, 198-210. DOI: 10.1016/j.drudis.2007.11.006. Other papers on solubility and polymorphs include:. -
cadpac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadpac.html6 May 2024: university of cambridge. cadpac notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Cadpac Notes. Ab initio molecular orbital program. -
introduction to the world wide web
https://www-jmg.ch.cam.ac.uk/cil/wwwintro.html6 May 2024: university of cambridge. introduction to the world wide web. The World Wide Web. You are running a program which allows you to access data from around the world. In the documents you will often see highlighted phrases or images. If you click on a
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