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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 -
Rotavap Simulator
https://www-jmg.ch.cam.ac.uk/tools/magnus/rotavap.html6 May 2024: university of cambridge. Rotavap Simulator. Rotavap Simulator. Sorry, your browser does not support Java. To use the applet, simply fill in all the boxes and press return or click the calculate button. To change between binary and ternary mixtures, -
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). -
writing www pages
https://www-jmg.ch.cam.ac.uk/cil/www.html6 May 2024: university of cambridge. writing www pages. Writing WWW Pages. Help for the Chemical Information Laboratory is provided on-line using a hypertext system based on the World Wide Web. If you click on any highlighted word or phrase, you will be taken -
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 -
Calculation of CP3
https://www-jmg.ch.cam.ac.uk/tools/nmr/CP3.html6 May 2024: university of cambridge. Assignment of stereochemistry and structure using NMR and CP3. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation. S. G. Smith and J. M. Goodman J. Org. Chem. 2009, 74, 4597-4607. -
serine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ser.html6 May 2024: university of cambridge. serine. Serine. Ser. S. SMILES. OC[C@](C(O)=O)([H])N. Canonical SMILES NC(CO)C(=O)O. InChI. InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1. -
cysteine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/cys.html6 May 2024: university of cambridge. cysteine. Cysteine. Cys. C. SMILES. N[C@@H](CS)C(O)=O. Canonical SMILES NC(CS)C(=O)O. InChI. InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1. AuxInfo=1/1/N:3,2,5,1,6,7,4/E:(5,6)/it:im/rA:7nNCCSCOO/rB:s1;P2;s3;s2 -
normal modes visualisation
https://www-jmg.ch.cam.ac.uk/cil/SGTL/cadNMA.html6 May 2024: university of cambridge. normal modes visualisation. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Normal Modes Visualisation. Cadpac and -
valine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/val.html6 May 2024: university of cambridge. valine. Valine. Val. V. SMILES. N[C@@](C(O)=O)([H])C(C)C. Canonical SMILES CC(C)C(N)C(=O)O. InChI. InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1. -
asparagine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/asn.html6 May 2024: university of cambridge. asparagine. Asparagine. Asn. A. SMILES. N[C@@H](CC(N)=O)C(O)=O. Canonical SMILES NC(CC(=O)N)C(=O)O. InChI. InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1. AuxInfo=1/1/N:3,2,7,4,1,9,8,5,6/E:(8,9)/it:im -
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 -
leucine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/leu.html6 May 2024: university of cambridge. leucine. Leucine. Leu. L. SMILES. N[C@](CC(C)C)([H])C(O)=O. Canonical SMILES CC(C)CC(N)C(=O)O. InChI. InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1. -
methionine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/met.html6 May 2024: university of cambridge. methionine. Methionine. Met. M. SMILES. N[C@](CCSC)([H])C(O)=O. Canonical SMILES CSCCC(N)C(=O)O. InChI. InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1. AuxInfo=1/1/N:7,3,5,2,8,1,9,10,6/E:(7,8)/it:im/rA -
glutamine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/gln.html6 May 2024: university of cambridge. glutamine. Glutamine. Gln. Q. SMILES. N[C@H](C(O)=O)CCC(N)=O. Canonical SMILES NC(CCC(=O)N)C(=O)O. InChI. InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1. AuxInfo=1/1/N:4,1,3,5,8,2,7,6,9,10/E:(9 -
aspartic acid
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/asp.html6 May 2024: university of cambridge. aspartic acid. Aspartic Acid. Asp. D. SMILES. N[C@@H](CC(O)=O)C(O)=O. Canonical SMILES NC(CC(=O)O)C(=O)O. InChI. InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1. AuxInfo=1/1/N:3,2,7,4,1,8,9,5,6/E:(6,7)(8 -
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 -
lysine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/lys.html6 May 2024: university of cambridge. lysine. Lysine. Lys. K. SMILES. N[C@](CCCCN)([H])C(O)=O. Canonical SMILES NCCCCC(N)C(=O)O. InChI. InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1. AuxInfo=1/1/N:5,6,3,7,2,9,8,1,10,11/E:(9,10)/it:im/rA -
Boltzmann Factors
https://www-jmg.ch.cam.ac.uk/tools/magnus/boltz.html6 May 2024: university of cambridge. Boltzmann Factors. Boltzmann Factors. Paul Kirby. Sorry, your browser does not support Java. Click on the graph to find the ratio expected for a particular energy difference. The temperature (in Kelvin) may be adjusted using -
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 -
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 -
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. -
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 -
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 -
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. -
VAMP notes
https://www-jmg.ch.cam.ac.uk/cil/SGTL/vamp.html6 May 2024: university of cambridge. VAMP notes. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. VAMP Notes. VAMP is a semi-empirical molecular orbital -
power of prime input and output
https://www-jmg.ch.cam.ac.uk/cil/SGTL/pp.html6 May 2024: university of cambridge. power of prime input and output. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Power of Prime input and output. -
alanine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/ala.html6 May 2024: university of cambridge. alanine. alanine. Ala. A. SMILES. N[C@@H](C)C(O)=O. Canonical SMILES CC(N)C(=O)O. InChI. InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1. -
tyrosine
https://www-jmg.ch.cam.ac.uk/data/molecules/amino/tyr.html6 May 2024: university of cambridge. tyrosine. Tyrosine. Tyr. Y. SMILES. N[C@@](C(O)=O)([H])CC1=CC=C(O)C=C1. Canonical SMILES NC(Cc1ccc(O)cc1)C(=O)O. InChI. InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1. -
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 -
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 -
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 -
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 -
Predicting Intrinsic Aqueous Solubility
https://www-jmg.ch.cam.ac.uk/publications/mp7000878.html6 May 2024: university of cambridge. Predicting Intrinsic Aqueous Solubility. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. D. S. Palmer, A. Llinas, I. Morao, G. M. Day, J. M. Goodman, R. C. Glen, and J. B. O. Mitchell Molecular -
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 -
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 -
java
https://www-jmg.ch.cam.ac.uk/cil/SGTL/java.html6 May 2024: university of cambridge. java. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Java. Java is an object oriented programming language, -
Asymmetric Allylboration
https://www-jmg.ch.cam.ac.uk/publications/ja210200d.html6 May 2024: university of cambridge. Asymmetric Allylboration. Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes. M. N. Grayson, S. C. Pellegrinet and J. M. Goodman J. Am. Chem. Soc. 2012, 134, -
practical three: quantitative drug design
https://www-jmg.ch.cam.ac.uk/cil/SGTL/prac3.html6 May 2024: university of cambridge. practical three: quantitative drug design. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Practical Three: -
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. -
sending mail
https://www-jmg.ch.cam.ac.uk/cil/SGTL/mail.html6 May 2024: university of cambridge. sending mail. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Mail. The Silicon Graphics Workstations are not set up -
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 -
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 -
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, -
3-tert-butyl-3-isopropyl-2,2,4,4-tetramethyl-pentane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/c16.html6 May 2024: university of cambridge. 3-tert-butyl-3-isopropyl-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: -
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 -
RRF
https://www-jmg.ch.cam.ac.uk/cil/SGTL/rrf.html6 May 2024: university of cambridge. RRF. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Root Rational Fraction Program (RRF). A calculator program for -
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. -
ethane
https://www-jmg.ch.cam.ac.uk/data/molecules/misc/ethane.html6 May 2024: university of cambridge. ethane. SMILES. CC. Canonical SMILES. CC. InChI. InChI=1/C2H6/c1-2/h1-2H3. AuxInfo=1/0/N:1,2/E:(1,2)/rA:2nCC/rB:s1;/rC:-.3572,.2062,0;.3572,-.2062,0;. MInChI v0.9. MInChIxe1 C2H6 c1xh2xsh1xh2 H3. Structure files. Updated: 9 -
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
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