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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 -
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 -
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. -
mopac notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mopac.html6 May 2024: university of cambridge. mopac notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Mopac Notes. Mopac is a semi-empirical molecular -
polyketides
https://www-jmg.ch.cam.ac.uk/data/molecules/polyketides/6 May 2024: university of cambridge. polyketides. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
royal society of chemistry
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/rsc.html6 May 2024: university of cambridge. royal society of chemistry. was Chemistry in Britain). includes Faraday Transactions). merging Perkin I and Perkin II). Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
Michaelis Menten Equation
https://www-jmg.ch.cam.ac.uk/tools/magnus/michmenten.html6 May 2024: university of cambridge. Michaelis Menten Equation. Michaelis-Menten. A reacts with E, and turns into B, with rate constant k. 1. , which turns into C and regenerates E, with rate constant k. 2. Now, B can turn back into A and E, with rate constant k -
ribose
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ribose.html6 May 2024: university of cambridge. ribose. Alternate names D-ribose. beta-ribose. D-β-ribose. SMILES. O[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O1. Canonical SMILES. InChI. InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1. -
NMR calculation
https://www-jmg.ch.cam.ac.uk/publications/jo8003138.html6 May 2024: university of cambridge. NMR calculation. Stereostructure Assignment of Flexible Five-Membered Rings by GIAO. 13. C NMR Calculations: Prediction of the Stereochemistry of Elatenyne. S. G. Smith, R. S. Paton, J. W. Burton, and J. M. Goodman J. Org. -
biphenyl
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/biphenyl.html6 May 2024: university of cambridge. biphenyl. SMILES. C1(C2=CC=CC=C2)=CC=CC=C1. Canonical SMILES. c1ccc(cc1)c2ccccc2. InChI. InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H. -
1,5-Anti Stereocontrol
https://www-jmg.ch.cam.ac.uk/publications/jo701849x.html6 May 2024: university of cambridge. 1,5-Anti Stereocontrol. 1,5-Anti Stereocontrol in the Boron-Mediated Aldol Reactions of β-Alkoxy Methyl Ketones: The Role of the Formyl Hydrogen Bond. R. S. Paton and J. M. Goodman J. Org. Chem. 2008, 73, 1253-1263. This -
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:. -
cambridge crystallographic database
https://www-jmg.ch.cam.ac.uk/cil/SGTL/CCDC.html6 May 2024: university of cambridge. cambridge crystallographic database. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Brief Introduction to the -
norbornane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/norbornane.html6 May 2024: university of cambridge. norbornane. SMILES. [C@H]12CC[C@@H](C2)CC1. Canonical SMILES. C1CC2CCC1C2. InChI. InChI=1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7-. -
beilstein/crossfire
https://www-jmg.ch.cam.ac.uk/cil/beilstein.html6 May 2024: university of cambridge. beilstein/crossfire. Beilstein. This page is now obsolete. Beilstein is available to all UK academic institutions. The service runs from Manchester. New users should read the registration information. The software and -
Hydrogen-bond stabilization in oxyanion holes
https://www-jmg.ch.cam.ac.uk/publications/C2OB06717J.html6 May 2024: university of cambridge. Hydrogen-bond stabilization in oxyanion holes. How best to stabilise oxyanions with hydrogen bonds? The usual diagram for this shows a flat structure. Enzymes, however, prefer to place the hydrogen bonds at ninety degrees to -
cyclohexene
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclohexene.html6 May 2024: university of cambridge. cyclohexene. SMILES. C1C=CCCC1. Canonical SMILES. C1CCC=CC1. InChI. InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2. -
ISIS/draw and ISIS/base
https://www-jmg.ch.cam.ac.uk/cil/SGTL/MDL/mdl.html6 May 2024: university of cambridge. ISIS/draw and ISIS/base. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. ISIS/Draw and ISIS/Base. ISIS/Draw may be -
reverse polish notation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rpn.html6 May 2024: university of cambridge. reverse polish notation. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Reverse Polish Notation. Reverse Polish -
adamantane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/adamantane.html6 May 2024: university of cambridge. adamantane. SMILES. C1(C2)CC(CC2C3)CC3C1. Canonical SMILES. C1C2CC3CC1CC(C2)C3. InChI. InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+. -
maestro
https://www-jmg.ch.cam.ac.uk/cil/maestro.html6 May 2024: university of cambridge. maestro. Documentation as PDF files in the directory: /usr/glea/schrodinger/docs/maestro5/pdf/. Maestro is a graphical user interface to both MacroModel and Jaguar. It is started by typing:. maestro. This command creates a -
cyclopentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cyclopentane.html6 May 2024: university of cambridge. cyclopentane. SMILES. C1CCCC1. Canonical SMILES. C1CCCC1. InChI. InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2. AuxInfo=1/0/N:1,2,5,3,4/E:(1,2,3,4,5)/rA:5nCCCCC/rB:s1;s2;s3;s1s4;/rC:-.4125,-.6348,0;.4125,-.6348,0;.6674,.1498,0;0,.6348,0; -
decalin (cis)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cisdecalin.html6 May 2024: university of cambridge. decalin (cis). SMILES. [H][C@@]12[C@@](CCCC2)([H])CCCC1. Canonical SMILES. C1CCC2CCCCC2C1. InChI. InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+. -
#sketchBINOL
https://www-jmg.ch.cam.ac.uk/publications/sketchBINOL.html6 May 2024: university of cambridge. sketchBINOL. How best to sketch BINOL, and BINOL-derived catalysts, to illustrate how its shape can transfer stereogenic information to substrates? The above diagram is consistent with the view of BINOL we have used in:. 2005 -
american chemical society
https://www-jmg.ch.cam.ac.uk/data/c2k/cj/acs.html6 May 2024: university of cambridge. american chemical society. Goodman Group, 2005-2024; privacy; last updated May 6, 2024. -
cycloheptane (conformation one)
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/cycloheptane.html6 May 2024: university of cambridge. cycloheptane (conformation one). SMILES. C1CCCCCC1. Canonical SMILES. C1CCCCCC1. InChI. InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2. AuxInfo=1/0/N:1,2,7,3,6,4,5/E:(1,2,3,4,5,6,7)/rA:7nCCCCCCC/rB:s1;s2;s3;s4;s5;s1s6;/rC:-.7127,.5376 -
COMM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/comm.html6 May 2024: university of cambridge. COMM. COMM. COMM. introduces a comment. The rest of the line is ignored. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written permission of the author. -
INVT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/invt.html6 May 2024: university of cambridge. INVT. INVT. This command takes no arguments. It inverts a whole molecule by negating the Z-coordinate. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the written -
Dolabriferol
https://www-jmg.ch.cam.ac.uk/publications/anie201109080.html6 May 2024: university of cambridge. Dolabriferol. In 1996, we predicted that it should be possible to make dolabriferol by this pathway, after a computational analysis of the many competing processes that could result from the rearrangement (Org. Lett. 2005, 7, -
DATM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/datm.html6 May 2024: university of cambridge. DATM. DATM. DATM a. Delete atom number a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied -
DATT
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/datt.html6 May 2024: university of cambridge. DATT. DATT. DATT a. Delete all atoms of type a. This command contains no checks for consistency in the resulting structure. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied -
CATM
https://www-jmg.ch.cam.ac.uk/cil/SGTL/accadoc/catm.html6 May 2024: university of cambridge. CATM. CATM. CATM a b. Change atom number a to atom type b. A list of MacroModel atom types is available. Acca and Acca documentation: 1996,1997 J M Goodman, Cambridge. Acca documentation may not be copied without the -
Instructions for the calculation of CP3
https://www-jmg.ch.cam.ac.uk/tools/nmr/instructions.html6 May 2024: university of cambridge. CP3 calculation. How do I calculate CP3? CP3 is a parameter which helps to assign structure and stereochemistry by comparing experimental and calculated NMR spectra. The calculation of CP3 is a three step process:. Enter
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