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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 has been replaced by the.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 -
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. -
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 -
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, -
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 -
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. -
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 has been replaced by the.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 -
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 -
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 -
macromodel
https://www-jmg.ch.cam.ac.uk/cil/mmod.html6 May 2024: If two people draw cyclohexane and minimise it, one might get a chair conformation and the other a twist boat. -
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 -
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 -
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 -
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, -
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. -
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 -
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 -
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 -
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. -
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. -
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, -
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 -
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. -
cerius2
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cerius2.html6 May 2024: The license will only allow a very limited number of people to run Cerius2 concurrently, so it is possible that you will get a license error. -
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 -
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. -
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. -
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 -
Molecular Formula
https://www-jmg.ch.cam.ac.uk/tools/magnus/EadFormW.html6 May 2024: university of cambridge. Molecular Formula. Sorry, your web browser does not support java. Enter a HRMS weight in the box, and click on. Find Formula. The search can be interrupted part way through, and the elements which have been fully -
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 -
chemical data
https://www-jmg.ch.cam.ac.uk/data/c2k/data.html6 May 2024: university of cambridge. chemical data. Chemical Data. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. Databases at Cambridge. Databases available from within the department of -
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 -
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. -
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, -
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, -
3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c17.html6 May 2024: university of cambridge. 3,3-di-tert-butyl-2,2,4,4-tetramethyl-pentane. Literature. What Is the Smallest Saturated Acyclic Alkane that Cannot Be Made? K. M. de Silva and J. M. Goodman J. Chem. Inf. Model. 2005, 45, 81-87. DOI: 10.1021/ci0497657. -
tryptophan
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/trp.html6 May 2024: university of cambridge. tryptophan. Tryptophan. Trp. W. SMILES. N[C@@]([H])(CC1=CN([H])C2=C1C=CC=C2)C(O)=O. Canonical SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N. InChI. InChI=1/C11H13N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5H2,12H3, -
amino acids
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/6 May 2024: university of cambridge. amino acids. Leu. L. (CH. 3. ). 2. CHCH. 2. Ile. I. CH. 3. CH. 2. CH(CH. 3. ). Tyr. Y. HOC. 6. H. 4. CH. 2. Trp. W. Indole-CH. 2. Thr. T. CH. 3. CH(OH). Met. M. CH. 3. SCH. 2. CH. 2. Asn. N. H. 2. NCOCH. 2. Gln. Q. H. 2. -
acca - version 0.931
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/6 May 2024: university of cambridge. acca - version 0.931. Acca. Version 0.931. Acca is a program which assists in conformation searching. It takes an input file of structures in the MacroModel format, and produces an output file of these structures transformed -
calcium hydroxide with six water molecules
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/caohoh.html6 May 2024: university of cambridge. calcium hydroxide with six water molecules. Notes. This structure comes from minimising the energy of a Ca(OH). 2. 6H. 2. O cluster using B3LYP. SMILES. [H]O[Ca]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]. Canonical -
books and reviews
https://www-jmg.ch.cam.ac.uk/cil/SGTL/books.html6 May 2024: university of cambridge. books and reviews. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Books and Reviews. General Text Books:. Chemical -
cyclohexane (chair)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexane.html6 May 2024: university of cambridge. cyclohexane (chair). SMILES. C1CCCCC1. Canonical SMILES. C1CCCCC1. InChI. InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2. -
glucose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/glucose.html6 May 2024: university of cambridge. glucose. SMILES. O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@]([H])(CO)O1. Canonical SMILES. OCC1OC(O)C(O)C(O)C1O. InChI. InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1. -
Boiling Points
https://www-jmg.ch.cam.ac.uk/tools/magnus/boil.html6 May 2024: university of cambridge. Boiling Points. The variation of boiling point with pressure. Sorry, your browser does not support Java. Trouton's rule ( F. Trouton. Nature 1883, 27, 292.) states that the entropy of vaporisation has almost the same value -
DL_POLY notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/dl_poly.html6 May 2024: university of cambridge. DL_POLY notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. DL_POLY Notes. DL_POLY is a parallel molecular
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