*Molecular logic gate

Chemical computer Quantum computer ^ A. Prasanna de Silva and Nathan D. McClenaghan. Proof-of-Principle of Molecular-Scale ... A Molecular Photoionic AND Gate Based on Fluorescent Signaling The 3rd International Conference on Molecular Sensors & ... Such molecular systems can theoretically overcome the problems arising when semiconductors approach nano-dimensions. Molecular ... Logic Operations at the Molecular Level. An XOR Gate Based on a Molecular Machine J. Am. Chem. Soc. 1997,119, 2679-2681.( ...

*Synthetic genomes

Soon after the discovery of restriction endonucleases and ligases, the field of genetics began using these molecular tools to ... Gibson, Daniel (2011). Synthetic Biology, Part B: Computer Aided Design and DNA Assembly; Chapter Fifteen - Enzymatic Assembly ...

*LeDock

... is a computer molecular modeling simulation software. It is fast, flexible and accurate docking of ligands with protein ... Windows32 Drug design Macromolecular docking Molecular mechanics Protein structure Protein design Software for molecular ... LeDock used very convenient compared with other molecular modeling simulation software and it is very useful for beginner of ... "Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular ...

*Molecular computational identification

RFID "'Molecular computers' act as tiny ID tags". New Scientist. 3 September 2006. Retrieved 3 September 2006. ... Molecular computational identification (MCID) is a technique in which molecules are used as means for identifying individual ...

*DNA computing

Benenson, Y.; Gil, B.; Ben-Dor, U.; Adar, R.; Shapiro, E. (2004). "An autonomous molecular computer for logical control of gene ... Also available here: An autonomous molecular computer for logical control of gene expression DNA stores poems, a photo and a ... Kahan, M.; Gil, B.; Adar, R.; Shapiro, E. (2008). "Towards molecular computers that operate in a biological environment". ... DNA modeled computing How Stuff Works explanation 'DNA computer' cracks code, Physics Web Ars Technica NY Times DNA Computer ...

*2,3-Dichloro-5,6-dicyano-1,4-benzoquinone

"Like Neurons in the Brain": A Molecular Computer that Evolves. ...

*James R. Heath

Heath is known for publishing an architecture demonstration of molecular computers, or moletronics. In moletronics, single ... and circuits for molecular electronics. More recently, his work has moved towards applying expertise in nanoscale and molecular ... "Electronically Configurable Molecular-Based Logic Gates". Science. 285 (5426): 391-394. doi:10.1126/science.285.5426.391. ...

*DOCK

Journal of computer-aided molecular design. 20 (10-11): 601-19. doi:10.1007/s10822-006-9060-4. PMID 17149653. Lang, PT; Brozell ... AutoDock Molecular modeling Comparison of software for molecular mechanics modeling Kuntz, ID; Blaney, JM; Oatley, SJ; ... Journal of computer-aided molecular design. 15 (5): 411-28. doi:10.1023/A:1011115820450. PMID 11394736. Moustakas, DT; Lang, PT ... Ewing, TJ; Makino, S; Skillman, AG; Kuntz, ID (2001). "DOCK 4.0: search strategies for automated molecular docking of flexible ...

*Quantitative structure-activity relationship

Dearden JC (2003). "In silico prediction of drug toxicity". Journal of Computer-Aided Molecular Design. 17 (2-4): 119-27. ... Examples of machine learning tools for QSAR modeling include: ADME Matched molecular pair analysis Cheminformatics Computer- ... Journal of Computer-Aided Molecular Design. 24 (10): 843-64. Bibcode:2010JCAMD..24..843M. doi:10.1007/s10822-010-9378-9. PMID ... "Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process". Journal of ...

*5-HT4 receptor

Journal of Computer-Aided Molecular Design. 15 (11): 1025-33. doi:10.1023/A:1014895611874. PMID 11989623. Ohtsuki T, Ishiguro H ... Molecular Brain Research. 90 (2): 125-34. doi:10.1016/S0169-328X(01)00095-X. PMID 11406291. Hiroi T, Hayashi-Kobayashi N, ... Blondel O, Vandecasteele G, Gastineau M, Leclerc S, Dahmoune Y, Langlois M, Fischmeister R (August 1997). "Molecular and ... Blondel O, Vandecasteele G, Gastineau M, Leclerc S, Dahmoune Y, Langlois M, Fischmeister R (August 1997). "Molecular and ...

*25I-NBOH

Journal of Computer-aided Molecular Design. 25 (1): 51-66. Bibcode:2011JCAMD..25...51S. doi:10.1007/s10822-010-9400-2. PMID ... Braden, M. R.; Parrish, J. C.; Naylor, J. C.; Nichols, D. E. (2006). "Molecular interaction of serotonin 5-HT2A receptor ... European Journal of Nuclear Medicine and Molecular Imaging. 38 (4): 681-693. doi:10.1007/s00259-010-1686-8. PMID 21174090. ... residues Phe339(6.51) and Phe340(6.52) with superpotent N-benzyl phenethylamine agonists". Molecular Pharmacology. 70 (6): 1956 ...

*Drug discovery

Borhani DW, Shaw DE (January 2012). "The future of molecular dynamics simulations in drug discovery". Journal of Computer-Aided ... Molecular modelling and molecular dynamics simulations can be used as a guide to improve the potency and properties of new drug ... In 2010, the research and development cost of each new molecular entity was about US$1.8 billion. Drug discovery is done by ... Barcellos GB, Pauli I, Caceres RA, Timmers LF, Dias R, de Azevedo WF (December 2008). "Molecular modeling as a tool for drug ...

*Calciseptine

Journal of Computer-Aided Molecular Design. 11: 491-501. doi:10.1023/a:1007974124426. "Uniprot KB". Retrieved 03-04-2013. Check ... The molecular mechanisms of these interactions remain unknown. It is not known either whether calciseptine has a synergistic ... 1995). "NMR and restrained molecular dynamics study of the three-dimensional solution structure of toxin FS2, a specific ... Schleifer, K. (1997). "Comparative molecular modelling study of the calcium channel blockers nifedipine and black mamba toxin ...

*Simbiosys

Journal of Computer-Aided Molecular Design. 22: 479-487. doi:10.1007/s10822-007-9164-5. James. "Route Designer: A ... Molecular docking Scoring functions Virtual screening Drug design Retrosynthetic analysis Cell microprocessor Results of ... CheVi - SimBioSys' 3D molecular visualization software. SimBioSys maintains marketing partnership with KeyModule. It ... July 2007). "eHiTS: A new fast, exhaustive flexible ligand docking system". Journal of Molecular Graphics and Modelling. 26 (1 ...

*Benzodiazepine

Journal of Computer-Aided Molecular Design. 20 (5): 321-331. Bibcode:2006JCAMD..20..321H. doi:10.1007/s10822-006-9059-x. PMID ... Basic Neurochemistry: Molecular, Cellular and Medical Aspects (7th ed.). Elsevier. pp. 291-302. ISBN 0-12-088397-X. Rudolph U, ... Pharmacological and electrophysiological properties of GABAA channel subtypes". Molecular Neurobiology. 18 (1): 35-86. doi: ...

*SciTegic

Warr, Wendy A. (2012). "Scientific workflow systems: Pipeline Pilot and KNIME". Journal of Computer-Aided Molecular Design. 26 ... Mathew Hahn and David Rogers came from the bioinformatics software company Molecular Simulations. In 2004 it became a wholly ...

*Virtual screening

Irwin JJ (2008). "Community benchmarks for virtual screening". Journal of Computer-Aided Molecular Design. 22 (3-4): 193-9. doi ... Journal of Computer-Aided Molecular Design. 20 (2): 83-95. doi:10.1007/s10822-006-9038-2. PMID 16783600. Eckert H, Bajorath J ( ... Journal of Computer-Aided Molecular Design. 22 (3-4): 169-78. doi:10.1007/s10822-007-9167-2. PMID 18188508. Schneider G (April ... Journal of Computer-Aided Molecular Design. 21 (5): 251-67. doi:10.1007/s10822-007-9112-4. PMID 17377847. Afantitis A, ...

*Amira (software)

Journal of Computer-Aided Molecular Design. 25 (3): 253-262. Bibcode:2011JCAMD..25..253B. doi:10.1007/s10822-011-9417-1. Cai, W ... The Visual Computer: International Journal of Computer Graphics archive. 23 (9): 743-751. doi:10.1007/s00371-007-0156-1. ... In 2009, Mercury Computer Systems, Inc. spun off Visage Imaging again and sold it to Melbourne, Australia based Promedicus Ltd ... The system was being developed on Silicon Graphics (SGI) computers, which at the time were the standard workstations used for ...

*MMDA (drug)

Journal of Computer-aided Molecular Design. 21 (4): 145-53. doi:10.1007/s10822-006-9090-y. PMID 17203365. "Archived copy" (PDF ...

*25TFM-NBOMe

Journal of Computer-aided Molecular Design. 25 (1): 51-66. doi:10.1007/s10822-010-9400-2. PMID 21088982. Ettrup, A.; Hansen, M ... European Journal of Nuclear Medicine and Molecular Imaging. 38 (4): 681-93. doi:10.1007/s00259-010-1686-8. PMID 21174090. ...

*Inte:Ligand

Journal of Computer-Aided Molecular Design. 28 (4): 363-373. doi:10.1007/s10822-013-9702-2. ISSN 0920-654X. DeBonis, Salvatore ... Journal of Computer-Aided Molecular Design. 20 (12): 773-788. doi:10.1007/s10822-006-9078-7. ISSN 0920-654X. "Land ... Molecular designers including chemists and modelers in the pharmaceutical, cosmetic, nutrition, animal health and crop ... analysis of molecular dynamics trajectories. LigandScout Expert KNIME Extensions provide more than 45 Inte:Ligand scientific ...

*5-MeO-NBpBrT

Journal of Computer-aided Molecular Design. 25 (1): 51-66. doi:10.1007/s10822-010-9400-2. PMID 21088982. Nichols DE, Sassano MF ...

*Scoring functions for docking

Journal of Computer-Aided Molecular Design. 27 (1): 15-29. doi:10.1007/s10822-012-9626-2. PMID 23269578. Lange G, Lesuisse D, ... Journal of Computer-Aided Molecular Design. 12 (4): 309-23. doi:10.1023/A:1007999920146. PMID 9777490. Joseph-McCarthy D, Baber ... interaction profiles and molecular descriptors to improve the accuracy of molecular docking: toward the discovery of novel Akt1 ... Hellgren M, Carlsson J, Ostberg LJ, Staab CA, Persson B, Höög JO (Sep 2010). "Enrichment of ligands with molecular dockings and ...

*Astex

Journal of Computer-Aided Molecular Design. 26 (6): 787-99. doi:10.1007/s10822-012-9575-9. PMID 22576241. Novikov, F. N.; ... Journal of Computer-Aided Molecular Design. 26 (6): 725-35. doi:10.1007/s10822-012-9549-y. PMID 22569592. Wolfson, W (2006). " ...

*RH-34

Journal of Computer-aided Molecular Design. 25 (1): 51-66. doi:10.1007/s10822-010-9400-2. PMID 21088982. A Magyarországon ...

*Frank Neese

He is a member of the International Academy of Quantum Molecular Science. Frank Neese IAQMS page Website at the Max-Planck ... includes computation of electronic structures of molecules and he is lead author of the ORCA quantum chemistry computer program ...

*Pacritinib

Journal of Computer-Aided Molecular Design. 26 (4): 437-50. doi:10.1007/s10822-012-9572-z. PMID 22527961. http://www.pmlive.com ...