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18 Jul 2024: university of cambridge. chemistry societies, online clubs and companies. c2k - Chemistry Societies. This index and the programs used to maintain it are developed in the Goodman Group. All links checked: October 2019. Learned Societies. June 2019).

18 Jul 2024: university of cambridge. Exploration of the Accessible Chemical Space of Acyclic Alkanes. A problem that has long interested chemists has been to calculate the number of isomers for an alkane of any given carbon content. Whilst there appears to be

18 Jul 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.

18 Jul 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,

18 Jul 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

18 Jul 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

18 Jul 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.

18 Jul 2024: university of cambridge. setting priorities. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Setting Priorities. Long calculations (this

18 Jul 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 has been replaced by the.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

18 Jul 2024: university of cambridge. teaching and computers. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemical Information Laboratory. and this information is for historical interest only. Teaching and Computers. How can Computers be

18 Jul 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.

18 Jul 2024: university of cambridge. Experimental Data Checker. > Sorry, your web browser does not support java. Experimental data checker: better information for organic chemists. S. E. Adams, J. M. Goodman, R. J. Kidd, A. D. McNaught, P. Murray-Rust, F. R.

18 Jul 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,

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 2024: university of cambridge. threonine. Threonine. Thr. T. SMILES. O[C@H](C)[C@](C(O)=O)([H])N. Canonical SMILES CC(O)C(N)C(=O)O. InChI. InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1. AuxInfo=1/1/N:9,4,3,5,2,1,6,7/E:(7,8)/it:im/rA

18 Jul 2024: university of cambridge. isoleucine. Isoleucine. Ile. I. SMILES. N[C@]([C@H](C)CC)([H])C(O)=O. Canonical SMILES CCC(C)C(N)C(=O)O. InChI. InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1. AuxInfo=1/1/N:6,7,5,3,2,8,1,9,10/E:(8

18 Jul 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

18 Jul 2024: university of cambridge. protein data bank. The Silicon Graphics Teaching Laboratory. has been replaced by the. Chemi cal Information Laboratory. and this information is for historical interest only. Protein Data Bank. Formerly the Brookhaven

18 Jul 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

18 Jul 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

18 Jul 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,

18 Jul 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

18 Jul 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).

18 Jul 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.

18 Jul 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.

18 Jul 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

18 Jul 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.

18 Jul 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.

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 2024: university of cambridge. Optical Rotation Calculation. Sorry, your web browser does not support java. Goodman Group, 2005-2024; privacy; last updated July 18, 2024.

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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

18 Jul 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.

18 Jul 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

18 Jul 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.

18 Jul 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.

18 Jul 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.

18 Jul 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