Zobrazeno 1 - 9
of 9
pro vyhledávání: '"G L, Seibel"'
Autor:
Stephen Anderson, David A. Pearlman, Charles D. Eads, Peter A. Kollman, Phyllis Anne Kosen, John Thomason, Mark R. Hurle, G L Seibel, Irwin D. Kuntz
Publikováno v:
Protein Science. 1:91-106
Structural perturbations due to a series of mutations at the 30-51 disulfide bond of bovine pancreatic trypsin inhibitor have been explored using NMR. The mutants replaced cysteines at positions 30 and 51 by alanine at position 51 and alanine, threon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8b0e8067cdd56388cb9772f17254172
https://doi.org/10.1002/pro.5560010110
https://doi.org/10.1002/pro.5560010110
Autor:
Steve DeBolt, Wilson S. Ross, Peter A. Kollman, David A. Case, David M. Ferguson, David A. Pearlman, G L Seibel, Thomas E. Cheatham, James W. Caldwell
Publikováno v:
Encyclopedia of Computational Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2fbc971f0fb1f586d6552a8fdac3ef49
https://doi.org/10.1002/0470845015.cfa005
https://doi.org/10.1002/0470845015.cfa005
Autor:
G L Seibel, R. L. Desjarlais, Juan C. Alvarez, Paul S. Furth, Lilia M. Babé, P R Ortiz de Montellano, D. L. Decamp, Charles S. Craik, Irwin D. Kuntz
By using a structure-based computer-assisted search, we have found a butyrophenone derivative that is a selective inhibitor of the human immunodeficiency virus 1 (HIV-1) protease. The computer program creates a negative image of the active site cavit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b74a4c7f7a57c1c9b75e6e85fe80488
https://europepmc.org/articles/PMC54593/
https://europepmc.org/articles/PMC54593/
Publikováno v:
Anti-cancer drug design. 5(3)
Using a general shape-search docking algorithm, potential DNA minor groove binding compounds were selected from a subset from the Cambridge Crystallographic Database consisting of almost 10,000 molecules. The crystal structure of the DNA dodecamer as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::bf1eba729f9b8c616fb176d5e960f187
https://pubmed.ncbi.nlm.nih.gov/2169249
https://pubmed.ncbi.nlm.nih.gov/2169249
Publikováno v:
Telematics and Informatics. 2:307-310
Improving the understanding of complex molecular systems is an important and interesting use of supercomputers. Computer simulation currently plays, and will continue to play, a vital role in research in this area by acting as a guide to site-specifi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::717f919dda6875bf82700e4256b4008d
https://doi.org/10.1016/0736-5853(85)90039-5
https://doi.org/10.1016/0736-5853(85)90039-5
Autor:
S. J. Weiner, Peter A. Kollman, Terry P. Lybrand, G L Seibel, U. Chandra Singh, James E. Caldwell, Shashidhar N. Rao
Publikováno v:
Annals of the New York Academy of Sciences. 482:234-244
We have presented a perspective of progress in three areas of simulations of complex molecules: the development of force fields for molecular simulation; the application of computer graphics, molecular mechanics and molecular dynamics in simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54b55f300c45f3db4dac4d55656a8745
https://doi.org/10.1111/j.1749-6632.1986.tb20954.x
https://doi.org/10.1111/j.1749-6632.1986.tb20954.x
Publikováno v:
Proceedings of the National Academy of Sciences. 83:649-653
We present a combined quantum/molecular mechanical study of the trypsin-catalyzed hydrolysis of a specific tripeptide substrate, including the entire enzyme in the calculation, as well as 200 H2O molecules. The results illustrate how the enzyme and n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5607ffe6b007f0d79e14d33446c64c48
https://doi.org/10.1073/pnas.83.3.649
https://doi.org/10.1073/pnas.83.3.649
Publikováno v:
Journal of Medicinal Chemistry. 31:722-729
Finding novel leads from which to design drug molecules has traditionally been a matter of screening and serendipity. We present a method for finding a wide assortment of chemical structures that are complementary to the shape of a macromoleculer rec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f2e4476aa8e58db53d4c132ed427a16
https://doi.org/10.1021/jm00399a006
https://doi.org/10.1021/jm00399a006
Publikováno v:
Proceedings of the National Academy of Sciences. 82:6537-6540
We present the results of an atomic level molecular dynamical simulation of a 5-base-pair fragment of double-helical DNA with inclusion of water and sodium counterions and a complete description of their electrostatic interactions. The shape of the d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c29621e044a9147e2ac7312f5f0c82cc
https://doi.org/10.1073/pnas.82.19.6537
https://doi.org/10.1073/pnas.82.19.6537